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PHONOPY-LOAD(1) User Commands PHONOPY-LOAD(1)

NAME

phonopy-load - manual page for phonopy-load 2.23.1

DESCRIPTION

usage: phonopy-load [-h] [--abacus] [--abinit] [--aims] [--castep] [--cp2k]

[--crystal] [--dftb+] [--elk] [--fleur] [--lammps] [--qe]
[--siesta] [--turbomole] [--vasp] [--wien2k] [--pwmat] [--alm] [--amplitude DISPLACEMENT_DISTANCE] [--anime ANIME [ANIME ...]] [--band BAND_PATHS [BAND_PATHS ...]] [--band-connection] [--band-const-interval] [--band-labels BAND_LABELS [BAND_LABELS ...]] [--band-format BAND_FORMAT] [--band-points BAND_POINTS] [--bi BAND_INDICES [BAND_INDICES ...]] [--config FILE] [--cutoff-freq CUTOFF_FREQUENCY] [--cutoff-radius CUTOFF_RADIUS] [--dense-svecs] [--dm-decimals DYNAMICAL_MATRIX_DECIMALS] [--dos] [--eigvecs] [--exclude-born] [-f CREATE_FORCE_SETS [CREATE_FORCE_SETS ...]] [--factor FREQUENCY_CONVERSION_FACTOR] [--fc FILE] [--fc-calc FC_CALCULATOR] [--fc-calc-opt FC_CALCULATOR_OPTIONS] [--fc-decimals FORCE_CONSTANTS_DECIMALS] [--fc-format FC_FORMAT] [--fc-spg-symmetry] [--fits-debye-model] [--freq-scale FREQUENCY_SCALE_FACTOR] [--full-fc] [--fz CREATE_FORCE_SETS_ZERO [CREATE_FORCE_SETS_ZERO ...]] [--fmax FMAX] [--fmin FMIN] [--fpitch FPITCH] [--gc] [--gv] [--gv-delta-q GV_DELTA_Q] [--hdf5] [--hdf5-compression HDF5_COMPRESSION] [--hiphive] [--irreps IRREPS_QPOINT [IRREPS_QPOINT ...]] [--include-fc] [--include-fs] [--include-disp] [--include-all] [--legend] [--legacy-plot] [--lcg] [--loglevel LOGLEVEL] [--mass MASSES [MASSES ...]] [--magmom MAGMOMS [MAGMOMS ...]] [--mesh-format MESH_FORMAT] [--modulation MODULATION [MODULATION ...]] [--mp MESH_NUMBERS [MESH_NUMBERS ...]] [--moment] [--moment-order MOMENT_ORDER] [--nac-method NAC_METHOD] [--no-fc-symmetry] [--nodiag] [--nomeshsym] [--nonac] [--nosym] [--nowritemesh] [-p] [--pa PRIMITIVE_AXES [PRIMITIVE_AXES ...]] [--pd PROJECTION_DIRECTION [PROJECTION_DIRECTION ...]] [--pdos PDOS [PDOS ...]] [--pm] [--pr] [--pt] [--qpoints QPOINTS [QPOINTS ...]] [--qpoints-format QPOINTS_FORMAT] [--q-direction NAC_Q_DIRECTION [NAC_Q_DIRECTION ...]] [-q] [--random-seed RANDOM_SEED] [--rd RANDOM_DISPLACEMENTS] [--rd-temperature TEMPERATURE] [--temperature TEMPERATURE] [--readfc] [--readfc-format READFC_FORMAT] [--read-qpoints] [-s] [--sp] [--show-irreps] [--sigma SIGMA] [--symmetry] [-t] [--td] [--tdm] [--tdm-cif TEMPERATURE] [--tmax TMAX] [--tmin TMIN] [--tolerance SYMMETRY_TOLERANCE] [--trigonal] [--tstep TSTEP] [-v] [--wien2k-p1] [--writefc] [--writefc-format WRITEFC_FORMAT] [--writedm] [--xyz-projection] [filename ...]

Phonopy command-line-tool

positional arguments:

phonopy.yaml like file

options:

show this help message and exit
Invoke ABACUS mode
Invoke Abinit mode
Invoke FHI-aims mode
Invoke CASTEP mode
Invoke CP2K mode
Invoke CRYSTAL mode
Invoke dftb+ mode
Invoke elk mode
Invoke Fleur mode
Invoke Lammps mode
Invoke Quantum espresso (QE) mode
Invoke Siesta mode
Invoke TURBOMOLE mode
Invoke Vasp mode
Invoke Wien2k mode
Invoke PWmat mode
Use ALM for generating force constants
Distance of displacements
Same as ANIME tag
Same behavior as BAND tag
Treat band crossings
Band paths are sampled with similar interval.
Show labels at band segments
Band structure output file-format
Number of points calculated on a band segment in the band structure mode
Band indices to be included to calcualte thermal properties
Phonopy configuration file
Thermal properties are not calculated below this cutoff frequency.
Out of cutoff radius, force constants are set zero.
Pair shortest vectors in supercell are stored in dense format.
Decimals of values of decimals
Calculate (P)DOS
Output eigenvectors
Exclude born effective charge and dielectric tensor in phonopy.yaml
Create FORCE_SETS
Frequency unit conversion factor
Create FORCE_CONSTANTS from vaspurn.xml. vasprun.xml has to be passed as argument.
Force constants calculator
Options for force constants calculator as comma separated string with the style of key = values
Decimals of values of force constants
Force constants input/output file-format
Enforce space group symmetry to force constants
Fits total DOS to a Debye model
Squared scale factor multiplied as fc2 * factor^2. Therefore frequency is changed but the contribution from NAC is not changed.
Calculate full supercell force constants matrix
Create FORCE_SETS. disp.yaml in the current directory and vapsrun.xml's for VASP or case.scf(m) for Wien2k as arguments are required. The first argument is that of the perfect supercell to subtract residual forces
Maximum frequency used for DOS or moment calculation
Minimum frequency used for DOS or moment calculation
Frequency pitch used for DOS or moment calculation
Set mesh as Gamma center
Calculate group velocities at q-points
Delta-q distance used for group velocity calculation
Use hdf5 for force constants
hdf5 compression filter (default: gzip)
Use hiPhive for generating force constants
A q-point where characters of irreps are calculated
Include force constants in phonopy.yaml
Include force sets in phonopy.yaml
Include displacements in phonopy.yaml
Include all output file data in phonopy.yaml
Legend of plots is shown in thermal displacements
Legacy style band structure pl
Show irreps of little co-group (or point-group of wave vector q) instead of little group
Log level
Same as MASS tag
Same as MAGMOM tag
Mesh output file-format
Same as MODULATION tag
Same behavior as MP tag
Calculate moment of phonon states distribution
Order of moment of phonon states distribution
Non-analytical term correction method: Gonze (default) or Wang
Do not symmetrize force constants
Set displacements parallel to axes
Symmetry is not imposed for mesh sampling.
Non-analytical term correction
Symmetry is not imposed.
Do not write mesh.yaml or mesh.hdf5
Plot data
Same as PRIMITIVE_AXES tag
Same as PROJECTION_DIRECTION tag
Same as PDOS tag
Set plus minus displacements
Use imaginary frequency as real for thermal property calculation. For a testing purpose only, when a small amount of imaginary branches obtained.
Output projected thermal properties
Calculate at specified q-points
Q-points output file-format
Direction of q-vector perturbation used for NAC at q->0, and group velocity for degenerate phonon mode in q-points mode
Print out smallest information
Random seed by a 32 bit unsigned integer
Number of supercells with random displacements
A temperature used to generate random displacements.
(Deprecated) A temperature used to generate random displacements.
Read FORCE_CONSTANTS
Force constants input file-format
Read QPOITNS
Save plot data in pdf
Save parameters that can run phonopy in phonopy_params.yaml.
Show IR-Reps along with characters
Smearing width for DOS
Check crystal symmetry
Output thermal properties
Output thermal displacements
Output thermal displacement matrices
Write cif with aniso_U for which temperature is specified
Maximum calculated temperature
Minimum calculated temperature
Symmetry tolerance to search
Set displacements of all trigonal axes
Calculated temperature step
Detailed information is shown.
Assume Wien2k structs with displacements are P1
Write FORCE_CONSTANTS
Force constants output file-format
Write dynamical matrices. This has to be used with QPOINTS setting (or --qpoints)
Project PDOS x, y, z directions in Cartesian coordinates
May 2024 phonopy-load 2.23.1