Provided by: python3-phonopy_2.13.1-1_amd64 
NAME
phonopy - manual page for phonopy 2.13.1
DESCRIPTION
usage: phonopy [-h] [--abinit] [--aims] [--cp2k] [--crystal] [--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 ...]] [-c FILE] [--cutoff-freq
CUTOFF_FREQUENCY] [--cutoff-radius CUTOFF_RADIUS] [-d] [--dense-svecs] [--dim
SUPERCELL_DIMENSION [SUPERCELL_DIMENSION ...]] [--dm-decimals
DYNAMICAL_MATRIX_DECIMALS] [--dos] [--eigvecs] [-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] [--fc-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-born] [--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] [--nac-method NAC_METHOD] [--nodiag]
[--nomeshsym] [--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 ...]
Phonopy command-line-tool
positional arguments:
filename
Phonopy configure file
optional arguments:
-h, --help
show this help message and exit
--abinit
Invoke Abinit mode
--aims Invoke FHI-aims mode
--cp2k Invoke CP2K mode
--crystal
Invoke CRYSTAL mode
--dftb+
Invoke dftb+ mode
--elk Invoke elk mode
--qe Invoke Quantum espresso (QE) mode
--siesta
Invoke Siesta mode
--turbomole
Invoke TURBOMOLE mode
--vasp Invoke Vasp mode
--wien2k
Invoke Wien2k mode
--castep
Invoke CASTEP mode
--fleur
Invoke Fleur mode
--alm Use ALM for generating force constants
--amplitude DISPLACEMENT_DISTANCE
Distance of displacements
--anime ANIME [ANIME ...]
Same as ANIME tag
--band BAND_PATHS [BAND_PATHS ...]
Same behavior as BAND tag
--band-connection
Treat band crossings
--band-const-interval
Band paths are sampled with similar interval.
--band-labels BAND_LABELS [BAND_LABELS ...]
Show labels at band segments
--band-format BAND_FORMAT
Band structure output file-format
--band-points BAND_POINTS
Number of points calculated on a band segment in the band structure mode
--bi BAND_INDICES [BAND_INDICES ...], --band-indices BAND_INDICES [BAND_INDICES ...]
Band indices to be included to calcualte thermal properties
-c FILE, --cell FILE
Read unit cell
--cutoff-freq CUTOFF_FREQUENCY, --cutoff-frequency CUTOFF_FREQUENCY
Thermal properties are not calculated below this cutoff frequency.
--cutoff-radius CUTOFF_RADIUS
Out of cutoff radius, force constants are set zero.
-d, --displacement
Create supercells with displacements
--dense-svecs
Pair shortest vectors in supercell are stored in dense format.
--dim SUPERCELL_DIMENSION [SUPERCELL_DIMENSION ...]
Same behavior as DIM tag
--dm-decimals DYNAMICAL_MATRIX_DECIMALS
Decimals of values of decimals
--dos Calculate (P)DOS
--eigvecs, --eigenvectors
Output eigenvectors
-f CREATE_FORCE_SETS [CREATE_FORCE_SETS ...], --force-sets CREATE_FORCE_SETS
[CREATE_FORCE_SETS ...]
Create FORCE_SETS
--factor FREQUENCY_CONVERSION_FACTOR
Frequency unit conversion factor
--fc FILE, --force-constants FILE
Create FORCE_CONSTANTS from vaspurn.xml. vasprun.xml has to be passed as argument.
--fc-calc-opt FC_CALCULATOR_OPTIONS, --fc-calculator-options FC_CALCULATOR_OPTIONS
Options for force constants calculator as comma separated string with the style of
key = values
--fc-decimals FORCE_CONSTANTS_DECIMALS
Decimals of values of force constants
--fc-format FC_FORMAT
Force constants input/output file-format
--fc-spg-symmetry
Enforce space group symmetry to force constants
--fc-symmetry, --sym-fc
Symmetrize force constants
--fits-debye-model
Fits total DOS to a Debye model
--freq-scale FREQUENCY_SCALE_FACTOR
Squared scale factor multiplied as fc2 * factor^2. Therefore frequency is changed
but the contribution from NAC is not changed.
--full-fc
Calculate full supercell force constants matrix
--fz CREATE_FORCE_SETS_ZERO [CREATE_FORCE_SETS_ZERO ...], --force-sets-zero
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
--fmax FMAX
Maximum frequency used for DOS or moment calculation
--fmin FMIN
Minimum frequency used for DOS or moment calculation
--fpitch FPITCH
Frequency pitch used for DOS or moment calculation
--gc, --gamma-center
Set mesh as Gamma center
--gv, --group-velocity
Calculate group velocities at q-points
--gv-delta-q GV_DELTA_Q
Delta-q distance used for group velocity calculation
--hdf5 Use hdf5 for force constants
--hdf5-compression HDF5_COMPRESSION
hdf5 compression filter (default: gzip)
--hiphive
Use hiPhive for generating force constants
--irreps IRREPS_QPOINT [IRREPS_QPOINT ...], --irreps-qpoint IRREPS_QPOINT [IRREPS_QPOINT
...]
A q-point where characters of irreps are calculated
--include-fc
Include force constants in phonopy.yaml
--include-fs
Include force sets in phonopy.yaml
--include-born, --include-nac-params
Include born effective charge and dielectric tensor in phonopy.yaml
--include-disp
Include displacements in phonopy.yaml
--include-all
Include all output file data in phonopy.yaml
--legend
Legend of plots is shown in thermal displacements
--legacy-plot
Legacy style band structure pl
--lcg, --little-cogroup
Show irreps of little co-group (or point-group of wave vector q) instead of little
group
--loglevel LOGLEVEL
Log level
--mass MASSES [MASSES ...]
Same as MASS tag
--magmom MAGMOMS [MAGMOMS ...]
Same as MAGMOM tag
--mesh-format MESH_FORMAT
Mesh output file-format
--modulation MODULATION [MODULATION ...]
Same as MODULATION tag
--mp MESH_NUMBERS [MESH_NUMBERS ...], --mesh MESH_NUMBERS [MESH_NUMBERS ...]
Same behavior as MP tag
--moment
Calculate moment of phonon states distribution
--moment-order MOMENT_ORDER
Order of moment of phonon states distribution
--nac Non-analytical term correction
--nac-method NAC_METHOD
Non-analytical term correction method: Gonze (default) or Wang
--nodiag
Set displacements parallel to axes
--nomeshsym
Symmetry is not imposed for mesh sampling.
--nosym
Symmetry is not imposed.
--nowritemesh
Do not write mesh.yaml or mesh.hdf5
-p, --plot
Plot data
--pa PRIMITIVE_AXES [PRIMITIVE_AXES ...], --primitive-axis PRIMITIVE_AXES [PRIMITIVE_AXES
...], --primitive-axes PRIMITIVE_AXES [PRIMITIVE_AXES ...]
Same as PRIMITIVE_AXES tag
--pd PROJECTION_DIRECTION [PROJECTION_DIRECTION ...], --projection-direction
PROJECTION_DIRECTION [PROJECTION_DIRECTION ...]
Same as PROJECTION_DIRECTION tag
--pdos PDOS [PDOS ...]
Same as PDOS tag
--pm Set plus minus displacements
--pr, --pretend-real
Use imaginary frequency as real for thermal property calculation. For a testing
purpose only, when a small amount of imaginary branches obtained.
--pt, --projected-thermal-property
Output projected thermal properties
--qpoints QPOINTS [QPOINTS ...]
Calculate at specified q-points
--qpoints-format QPOINTS_FORMAT
Q-points output file-format
--q-direction 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
-q, --quiet
Print out smallest information
--random-seed RANDOM_SEED
Random seed by a 32 bit unsigned integer
--rd RANDOM_DISPLACEMENTS, --random-displacements RANDOM_DISPLACEMENTS
Number of supercells with random displacements
--readfc
Read FORCE_CONSTANTS
--readfc-format READFC_FORMAT
Force constants input file-format
--read-qpoints
Read QPOITNS
-s, --save
Save plot data in pdf
--sp, --save-params
Save parameters that can run phonopy in phonopy_params.yaml.
--show-irreps
Show IR-Reps along with characters
--sigma SIGMA
Smearing width for DOS
--symmetry
Check crystal symmetry
-t, --thermal-property
Output thermal properties
--td, --thermal-displacements
Output thermal displacements
--tdm, --thermal-displacement-matrix
Output thermal displacement matrices
--tdm-cif TEMPERATURE, --thermal-displacement-matrix-cif TEMPERATURE
Write cif with aniso_U for which temperature is specified
--temperature TEMPERATURE
A temperature point
--tmax TMAX
Maximum calculated temperature
--tmin TMIN
Minimum calculated temperature
--tolerance SYMMETRY_TOLERANCE
Symmetry tolerance to search
--trigonal
Set displacements of all trigonal axes
--tstep TSTEP
Calculated temperature step
-v, --verbose
Detailed information is shown.
--wien2k-p1
Assume Wien2k structs with displacements are P1
--writefc
Write FORCE_CONSTANTS
--writefc-format WRITEFC_FORMAT
Force constants output file-format
--writedm
Write dynamical matrices. This has to be used with QPOINTS setting (or --qpoints)
--xyz-projection
Project PDOS x, y, z directions in Cartesian coordinates