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Merge pull request #20 from louisponet/hubbard_card
Hubbard card
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‎.gitignore‎

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@@ -37,3 +37,4 @@ deps/deps\.jl
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deps/spglib/
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deps/elkflags\.jl
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deps/qe7.2flags.jl

‎Project.toml‎

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@@ -2,7 +2,7 @@ name = "DFControl"
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uuid = "1e31e15d-4957-550d-a244-318eced754ae"
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authors = ["Louis Ponet <[email protected]>"]
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repo = "https://github.com/louisponet/DFControl.jl.git"
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version = "0.5.32"
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version = "0.6.1"
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[deps]
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ANSIColoredPrinters = "a4c015fc-c6ff-483c-b24f-f7ea428134e9"

‎assets/calculations/qe7.2/INPUT_BANDS.txt‎

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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: bands.x / PWscf / Quantum ESPRESSO (version: 7.2)
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------------------------------------------------------------------------
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Purpose of bands.x:
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Re-order bands, computes band-related properties. Currently,
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re-ordering can be done with two different algorithms:
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(a) by maximising the overlap with bands at previous k-point
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(b) by computing symmetry properties of each wavefunction
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Bands-related properties that can be computed are currently
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(a) The expectation value of the spin operator on each spinor
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wave-function (noncolinear case only)
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(b) The expectation value of p
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The input data can be read from standard input or from file using
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command-line options "bands.x -i file-name" (same syntax as for pw.x)
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Output files:
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- file "filband" containing the band structure, in a format
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suitable for plotting code "plotband.x"
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- file "filband".rap (if "lsym" is .t.) with symmetry information,
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to be read by plotting code "plotband.x"
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- if ("lsigma"(i)): file "filband".i, i=1,2,3, with expectation values
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of the spin operator in the noncolinear case
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- file "filband".gnu with bands in eV, directly plottable using gnuplot
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- file "filp" with matrix elements of p (including the nonlocal potential
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contribution i*m*[V_nl,x])
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Structure of the input data:
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============================
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&BANDS
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...
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/
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========================================================================
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NAMELIST: &BANDS
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of files saved by program pw.x
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filband
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Type: CHARACTER
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Default: 'bands.out'
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Description: file name for band output (to be read by "plotband.x")
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: spin_component
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Type: INTEGER
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Description: In the lsda case select:
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1 = spin-up
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2 = spin-down
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsigma(i), i=1,3
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Type: LOGICAL
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Description: If true computes expectation values of the spin operator
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on the spinor wave-functions (only in the noncollinear case),
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writes them to a file "filband".i, i=1,2,3
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lp
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Type: LOGICAL
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Default: .false.
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Description: If .true. matrix elements of the momentum operator p between
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conduction and valence bands are computed and written to file
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specified in "filp".
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The matrix elements include the contribution from the nonlocal
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potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
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are those of the velocity operator i*m*[H, x] times mass, not those of
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the true momentum operator.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filp
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Type: CHARACTER
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Default: 'p_avg.dat'
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Description: If "lp" is set to .true., file name for matrix elements of p
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsym
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Type: LOGICAL
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Default: .true.
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Description: If .true. the bands are classified according to the
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irreducible representations of the small group of k.
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A file "filband".rap with the same format of "filband"
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is written, for usage by "plotband.x"
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: no_overlap
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Type: LOGICAL
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Default: .true.
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Description: If .false., and if "lsym" is .false., writes the eigenvalues
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in the order that maximises overlap with the neighbor k-points
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: plot_2d
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Type: LOGICAL
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Default: .false.
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Description: If .true. writes the eigenvalues in the output file
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in a 2D format readable by gnuplot. Band ordering is not
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changed. Each band is written in a different file called
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filband.# with the format:
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xk, yk, energy
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xk, yk, energy
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.. .. ..
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energies are written in eV and xk in units 2\pi/a.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: firstk, lastk
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Type: INTEGER
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Description: if "lsym"=.true. makes the symmetry analysis only for k
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points between firstk to lastk
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Sat Mar 18 15:50:15 CET 2023

‎assets/calculations/qe7.2/INPUT_DOS.txt‎

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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: dos.x / PWscf / Quantum ESPRESSO (version: 7.2)
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------------------------------------------------------------------------
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Purpose of dos.x:
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calculates the Density of States (DOS)
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(separated into up and down components for DSDA)
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Structure of the input data:
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============================
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&DOS
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...
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/
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IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
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========================================================================
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NAMELIST: &DOS
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of input file produced by pw.x
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(wavefunctions are not needed)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: bz_sum
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Type: CHARACTER
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Description:
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Keyword selecting the method for BZ summation. Available options are:
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'smearing' :
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integration using gaussian smearing. In fact currently
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any string not related to tetrahedra defaults to smearing;
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'tetrahedra' :
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Tetrahedron method, Bloechl's version:
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P.E. Bloechl, PRB 49, 16223 (1994)
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Requires uniform grid of k-points, to be
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automatically generated in pw.x.
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'tetrahedra_lin' :
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Original linear tetrahedron method.
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To be used only as a reference;
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the optimized tetrahedron method is more efficient.
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'tetrahedra_opt' :
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Optimized tetrahedron method:
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see M. Kawamura, PRB 89, 094515 (2014).
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Default: 'smearing' if degauss is given in input;
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options read from the xml data file otherwise.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ngauss
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Type: INTEGER
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Default: 0
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Status: optional
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Description: Type of gaussian broadening:
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= 0 Simple Gaussian (default)
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= 1 Methfessel-Paxton of order 1
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= -1 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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=-99 Fermi-Dirac function
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: degauss
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Type: REAL
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Description: gaussian broadening, Ry (not eV!)
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(see below)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: Emin, Emax
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Type: REAL
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Default: band extrema
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Description: min, max energy (eV) for DOS plot. If unspecified, the
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lower and/or upper band value, plus/minus 3 times the
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value of the gaussian smearing if present, will be used.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: DeltaE
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Type: REAL
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Description: energy grid step (eV)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: fildos
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Type: CHARACTER
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Default: '"prefix".dos'
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Description: output file containing DOS(E)
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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:::: Notes
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::: Output
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The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
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::: Important !
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The tetrahedron method is used if
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- the input data file has been produced by pw.x using the option
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occupations='tetrahedra', AND
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- a value for degauss is not given as input to namelist &dos
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Gaussian broadening is used in all other cases:
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- if "degauss" is set to some value in namelist &DOS, that value
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(and the optional value for "ngauss") is used
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- if "degauss" is NOT set to any value in namelist &DOS, the
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value of "degauss" and of "ngauss" are read from the input data
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file (they will be the same used in the pw.x calculations)
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- if "degauss" is NOT set to any value in namelist &DOS, AND
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there is no value of "degauss" and of "ngauss" in the input data
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file, "degauss"="DeltaE" (in Ry) and "ngauss"=0 will be used
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This file has been created by helpdoc utility on Sat Mar 18 15:50:15 CET 2023

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