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Calculator Options

Basic Parameters

xc

Exchange-correlation functional. Default is PBE.

calc = CP2K(xc='PBE')  # Options: LDA, PBE, BLYP, HFX, etc.

cutoff

Plane-wave cutoff energy. Default is 400 * Rydberg.

calc = CP2K(cutoff=600)  # in Rydberg

basis_set

Basis set name. Default is DZVP-MOLOPT-SR-GTH.

calc = CP2K(basis_set='TZV2P-MOLOPT-GTH')

potential

Pseudopotential. Default is GTH-PBE.

calc = CP2K(potential='GTH-PBE')

charge

Total system charge. Default is 0.

calc = CP2K(charge=-1)  # Anion

multiplicity

Spin multiplicity. Default is None (auto-detect).

calc = CP2K(multiplicity=1)  # Singlet

Calculation Mode

force_eval_method

Method for energy and force evaluation. Default is Quickstep.

calc = CP2K(force_eval_method='Quickstep')

max_scf

Maximum number of SCF iterations. Default is 50.

calc = CP2K(max_scf=100)

stress_tensor

Calculate stress tensor. Default is False.

calc = CP2K(stress_tensor=True)

Parallelization

command

Command to run CP2K shell.

calc = CP2K(command="mpirun -n 4 cp2k.psmp -s")

nworkers

Number of workers for parallel calculations. Default is 1.

calc = CP2K(nworkers=4)

Output Control

print_level

Verbosity of output. Options: SILENT, LOW, MEDIUM, HIGH. Default is MEDIUM.

calc = CP2K(print_level='LOW')

label

Prefix for output files. Default is cp2k.

calc = CP2K(label='my_calc')

directory

Directory for calculation files. Default is current directory.

calc = CP2K(directory='calc_results')

Input Template

inp

Custom CP2K input template.

calc = CP2K(inp="""
&FORCE_EVAL
   METHOD Quickstep
   &DFT
      &XC
         &XC_FUNCTIONAL LDA
      &END
   &END
&END
""")

Complete Example

from ase.build import molecule
from cp2k import CP2K

atoms = molecule('CH3OH')
atoms.center(vacuum=8.0)

calc = CP2K(
    xc='PBE',
    cutoff=600,
    basis_set='DZVP-MOLOPT-SR-GTH',
    potential='GTH-PBE',
    max_scf=100,
    charge=0,
    multiplicity=None,
    command="mpirun -n 4 cp2k.psmp -s",
    print_level='MEDIUM',
    label='methanol',
    directory='methanol_calc',
)

atoms.calc = calc
energy = atoms.get_potential_energy()