.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.49.2.
.TH PHONOPY-LOAD "1" "September 2022" "phonopy-load 2.16.2" "User Commands"
.SH NAME
phonopy-load \- manual page for phonopy-load 2.16.2
.SH DESCRIPTION
usage: phonopy\-load [\-h] [\-\-abacus] [\-\-abinit] [\-\-aims] [\-\-cp2k] [\-\-crystal]
.TP
[\-\-dftb+] [\-\-elk] [\-\-qe] [\-\-siesta] [\-\-turbomole] [\-\-vasp]
[\-\-wien2k] [\-\-castep] [\-\-fleur] [\-\-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\-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]
[\-\-readfc] [\-\-readfc\-format READFC_FORMAT]
[\-\-read\-qpoints] [\-s] [\-\-sp] [\-\-show\-irreps]
[\-\-sigma SIGMA] [\-\-symmetry] [\-t] [\-\-td] [\-\-tdm]
[\-\-tdm\-cif TEMPERATURE] [\-\-temperature TEMPERATURE]
[\-\-tmax TMAX] [\-\-tmin TMIN]
[\-\-tolerance SYMMETRY_TOLERANCE] [\-\-trigonal]
[\-\-tstep TSTEP] [\-v] [\-\-wien2k\-p1] [\-\-writefc]
[\-\-writefc\-format WRITEFC_FORMAT] [\-\-writedm]
[\-\-xyz\-projection]
[filename ...]
.PP
Phonopy command\-line\-tool
.SS "positional arguments:"
.TP
filename
phonopy.yaml like file
.SS "options:"
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.TP
\fB\-\-abacus\fR
Invoke ABACUS mode
.TP
\fB\-\-abinit\fR
Invoke Abinit mode
.TP
\fB\-\-aims\fR
Invoke FHI\-aims mode
.TP
\fB\-\-cp2k\fR
Invoke CP2K mode
.TP
\fB\-\-crystal\fR
Invoke CRYSTAL mode
.TP
\fB\-\-dftb\fR+
Invoke dftb+ mode
.TP
\fB\-\-elk\fR
Invoke elk mode
.TP
\fB\-\-qe\fR
Invoke Quantum espresso (QE) mode
.TP
\fB\-\-siesta\fR
Invoke Siesta mode
.TP
\fB\-\-turbomole\fR
Invoke TURBOMOLE mode
.TP
\fB\-\-vasp\fR
Invoke Vasp mode
.TP
\fB\-\-wien2k\fR
Invoke Wien2k mode
.TP
\fB\-\-castep\fR
Invoke CASTEP mode
.TP
\fB\-\-fleur\fR
Invoke Fleur mode
.TP
\fB\-\-alm\fR
Use ALM for generating force constants
.TP
\fB\-\-amplitude\fR DISPLACEMENT_DISTANCE
Distance of displacements
.TP
\fB\-\-anime\fR ANIME [ANIME ...]
Same as ANIME tag
.TP
\fB\-\-band\fR BAND_PATHS [BAND_PATHS ...]
Same behavior as BAND tag
.TP
\fB\-\-band\-connection\fR
Treat band crossings
.TP
\fB\-\-band\-const\-interval\fR
Band paths are sampled with similar interval.
.TP
\fB\-\-band\-labels\fR BAND_LABELS [BAND_LABELS ...]
Show labels at band segments
.TP
\fB\-\-band\-format\fR BAND_FORMAT
Band structure output file\-format
.TP
\fB\-\-band\-points\fR BAND_POINTS
Number of points calculated on a band segment in the
band structure mode
.TP
\fB\-\-bi\fR BAND_INDICES [BAND_INDICES ...], \fB\-\-band\-indices\fR BAND_INDICES [BAND_INDICES ...]
Band indices to be included to calcualte thermal
properties
.TP
\fB\-\-config\fR FILE
Phonopy configuration file
.TP
\fB\-\-cutoff\-freq\fR CUTOFF_FREQUENCY, \fB\-\-cutoff\-frequency\fR CUTOFF_FREQUENCY
Thermal properties are not calculated below this
cutoff frequency.
.TP
\fB\-\-cutoff\-radius\fR CUTOFF_RADIUS
Out of cutoff radius, force constants are set zero.
.TP
\fB\-\-dense\-svecs\fR
Pair shortest vectors in supercell are stored in dense
format.
.TP
\fB\-\-dm\-decimals\fR DYNAMICAL_MATRIX_DECIMALS
Decimals of values of decimals
.TP
\fB\-\-dos\fR
Calculate (P)DOS
.TP
\fB\-\-eigvecs\fR, \fB\-\-eigenvectors\fR
Output eigenvectors
.TP
\fB\-\-exclude\-born\fR, \fB\-\-exclude\-nac\-params\fR
Exclude born effective charge and dielectric tensor in
phonopy.yaml
.TP
\fB\-f\fR CREATE_FORCE_SETS [CREATE_FORCE_SETS ...], \fB\-\-force\-sets\fR CREATE_FORCE_SETS [CREATE_FORCE_SETS ...]
Create FORCE_SETS
.TP
\fB\-\-factor\fR FREQUENCY_CONVERSION_FACTOR
Frequency unit conversion factor
.TP
\fB\-\-fc\fR FILE, \fB\-\-force\-constants\fR FILE
Create FORCE_CONSTANTS from vaspurn.xml. vasprun.xml
has to be passed as argument.
.TP
\fB\-\-fc\-calc\-opt\fR FC_CALCULATOR_OPTIONS, \fB\-\-fc\-calculator\-options\fR FC_CALCULATOR_OPTIONS
Options for force constants calculator as comma
separated string with the style of key = values
.TP
\fB\-\-fc\-decimals\fR FORCE_CONSTANTS_DECIMALS
Decimals of values of force constants
.TP
\fB\-\-fc\-format\fR FC_FORMAT
Force constants input/output file\-format
.TP
\fB\-\-fc\-spg\-symmetry\fR
Enforce space group symmetry to force constants
.TP
\fB\-\-fits\-debye\-model\fR
Fits total DOS to a Debye model
.TP
\fB\-\-freq\-scale\fR FREQUENCY_SCALE_FACTOR
Squared scale factor multiplied as fc2 * factor^2.
Therefore frequency is changed but the contribution
from NAC is not changed.
.TP
\fB\-\-full\-fc\fR
Calculate full supercell force constants matrix
.TP
\fB\-\-fz\fR CREATE_FORCE_SETS_ZERO [CREATE_FORCE_SETS_ZERO ...], \fB\-\-force\-sets\-zero\fR CREATE_FORCE_SETS_ZERO [CREATE_FORCE_SETS_ZERO ...]
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
.TP
\fB\-\-fmax\fR FMAX
Maximum frequency used for DOS or moment calculation
.TP
\fB\-\-fmin\fR FMIN
Minimum frequency used for DOS or moment calculation
.TP
\fB\-\-fpitch\fR FPITCH
Frequency pitch used for DOS or moment calculation
.TP
\fB\-\-gc\fR, \fB\-\-gamma\-center\fR
Set mesh as Gamma center
.TP
\fB\-\-gv\fR, \fB\-\-group\-velocity\fR
Calculate group velocities at q\-points
.TP
\fB\-\-gv\-delta\-q\fR GV_DELTA_Q
Delta\-q distance used for group velocity calculation
.TP
\fB\-\-hdf5\fR
Use hdf5 for force constants
.TP
\fB\-\-hdf5\-compression\fR HDF5_COMPRESSION
hdf5 compression filter (default: gzip)
.TP
\fB\-\-hiphive\fR
Use hiPhive for generating force constants
.TP
\fB\-\-irreps\fR IRREPS_QPOINT [IRREPS_QPOINT ...], \fB\-\-irreps\-qpoint\fR IRREPS_QPOINT [IRREPS_QPOINT ...]
A q\-point where characters of irreps are calculated
.TP
\fB\-\-include\-fc\fR
Include force constants in phonopy.yaml
.TP
\fB\-\-include\-fs\fR
Include force sets in phonopy.yaml
.TP
\fB\-\-include\-disp\fR
Include displacements in phonopy.yaml
.TP
\fB\-\-include\-all\fR
Include all output file data in phonopy.yaml
.TP
\fB\-\-legend\fR
Legend of plots is shown in thermal displacements
.TP
\fB\-\-legacy\-plot\fR
Legacy style band structure pl
.TP
\fB\-\-lcg\fR, \fB\-\-little\-cogroup\fR
Show irreps of little co\-group (or point\-group of wave
vector q) instead of little group
.TP
\fB\-\-loglevel\fR LOGLEVEL
Log level
.TP
\fB\-\-mass\fR MASSES [MASSES ...]
Same as MASS tag
.TP
\fB\-\-magmom\fR MAGMOMS [MAGMOMS ...]
Same as MAGMOM tag
.TP
\fB\-\-mesh\-format\fR MESH_FORMAT
Mesh output file\-format
.TP
\fB\-\-modulation\fR MODULATION [MODULATION ...]
Same as MODULATION tag
.TP
\fB\-\-mp\fR MESH_NUMBERS [MESH_NUMBERS ...], \fB\-\-mesh\fR MESH_NUMBERS [MESH_NUMBERS ...]
Same behavior as MP tag
.TP
\fB\-\-moment\fR
Calculate moment of phonon states distribution
.TP
\fB\-\-moment\-order\fR MOMENT_ORDER
Order of moment of phonon states distribution
.TP
\fB\-\-nac\-method\fR NAC_METHOD
Non\-analytical term correction method: Gonze (default)
or Wang
.TP
\fB\-\-no\-fc\-symmetry\fR, \fB\-\-no\-sym\-fc\fR
Do not symmetrize force constants
.TP
\fB\-\-nodiag\fR
Set displacements parallel to axes
.TP
\fB\-\-nomeshsym\fR
Symmetry is not imposed for mesh sampling.
.TP
\fB\-\-nonac\fR
Non\-analytical term correction
.TP
\fB\-\-nosym\fR
Symmetry is not imposed.
.TP
\fB\-\-nowritemesh\fR
Do not write mesh.yaml or mesh.hdf5
.TP
\fB\-p\fR, \fB\-\-plot\fR
Plot data
.TP
\fB\-\-pa\fR PRIMITIVE_AXES [PRIMITIVE_AXES ...], \fB\-\-primitive\-axis\fR PRIMITIVE_AXES [PRIMITIVE_AXES ...], \fB\-\-primitive\-axes\fR PRIMITIVE_AXES [PRIMITIVE_AXES ...]
Same as PRIMITIVE_AXES tag
.TP
\fB\-\-pd\fR PROJECTION_DIRECTION [PROJECTION_DIRECTION ...], \fB\-\-projection\-direction\fR PROJECTION_DIRECTION [PROJECTION_DIRECTION ...]
Same as PROJECTION_DIRECTION tag
.TP
\fB\-\-pdos\fR PDOS [PDOS ...]
Same as PDOS tag
.TP
\fB\-\-pm\fR
Set plus minus displacements
.TP
\fB\-\-pr\fR, \fB\-\-pretend\-real\fR
Use imaginary frequency as real for thermal property
calculation. For a testing purpose only, when a small
amount of imaginary branches obtained.
.TP
\fB\-\-pt\fR, \fB\-\-projected\-thermal\-property\fR
Output projected thermal properties
.TP
\fB\-\-qpoints\fR QPOINTS [QPOINTS ...]
Calculate at specified q\-points
.TP
\fB\-\-qpoints\-format\fR QPOINTS_FORMAT
Q\-points output file\-format
.TP
\fB\-\-q\-direction\fR NAC_Q_DIRECTION [NAC_Q_DIRECTION ...]
Direction of q\-vector perturbation used for NAC at
q\->0, and group velocity for degenerate phonon mode in
q\-points mode
.TP
\fB\-q\fR, \fB\-\-quiet\fR
Print out smallest information
.TP
\fB\-\-random\-seed\fR RANDOM_SEED
Random seed by a 32 bit unsigned integer
.TP
\fB\-\-rd\fR RANDOM_DISPLACEMENTS, \fB\-\-random\-displacements\fR RANDOM_DISPLACEMENTS
Number of supercells with random displacements
.TP
\fB\-\-readfc\fR
Read FORCE_CONSTANTS
.TP
\fB\-\-readfc\-format\fR READFC_FORMAT
Force constants input file\-format
.TP
\fB\-\-read\-qpoints\fR
Read QPOITNS
.TP
\fB\-s\fR, \fB\-\-save\fR
Save plot data in pdf
.TP
\fB\-\-sp\fR, \fB\-\-save\-params\fR
Save parameters that can run phonopy in
phonopy_params.yaml.
.TP
\fB\-\-show\-irreps\fR
Show IR\-Reps along with characters
.TP
\fB\-\-sigma\fR SIGMA
Smearing width for DOS
.TP
\fB\-\-symmetry\fR
Check crystal symmetry
.TP
\fB\-t\fR, \fB\-\-thermal\-property\fR
Output thermal properties
.TP
\fB\-\-td\fR, \fB\-\-thermal\-displacements\fR
Output thermal displacements
.TP
\fB\-\-tdm\fR, \fB\-\-thermal\-displacement\-matrix\fR
Output thermal displacement matrices
.TP
\fB\-\-tdm\-cif\fR TEMPERATURE, \fB\-\-thermal\-displacement\-matrix\-cif\fR TEMPERATURE
Write cif with aniso_U for which temperature is
specified
.TP
\fB\-\-temperature\fR TEMPERATURE
A temperature point
.TP
\fB\-\-tmax\fR TMAX
Maximum calculated temperature
.TP
\fB\-\-tmin\fR TMIN
Minimum calculated temperature
.TP
\fB\-\-tolerance\fR SYMMETRY_TOLERANCE
Symmetry tolerance to search
.TP
\fB\-\-trigonal\fR
Set displacements of all trigonal axes
.TP
\fB\-\-tstep\fR TSTEP
Calculated temperature step
.TP
\fB\-v\fR, \fB\-\-verbose\fR
Detailed information is shown.
.TP
\fB\-\-wien2k\-p1\fR
Assume Wien2k structs with displacements are P1
.TP
\fB\-\-writefc\fR
Write FORCE_CONSTANTS
.TP
\fB\-\-writefc\-format\fR WRITEFC_FORMAT
Force constants output file\-format
.TP
\fB\-\-writedm\fR
Write dynamical matrices. This has to be used with
QPOINTS setting (or \fB\-\-qpoints\fR)
.TP
\fB\-\-xyz\-projection\fR
Project PDOS x, y, z directions in Cartesian
coordinates