Provided by: python3-phonopy_2.35.0-1_amd64 
NAME
phonopy - manual page for phonopy 2.35.0
DESCRIPTION
usage: phonopy [-h] [--abacus] [--abinit] [--aims] [--castep] [--cp2k]
[--crystal] [--dftb+] [--elk] [--fleur] [--lammps] [--qe] [--siesta] [--turbomole] [--vasp]
[--wien2k] [--pwmat] [--alm] [--amplitude DISPLACEMENT_DISTANCE] [--amax
DISPLACEMENT_DISTANCE_MAX] [--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] [--classical] [--cutoff-freq CUTOFF_FREQUENCY] [--cutoff-radius CUTOFF_RADIUS] [-d] [--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 FC_CALCULATOR] [--fc-calc-opt FC_CALCULATOR_OPTIONS] [--fc-decimals
FORCE_CONSTANTS_DECIMALS] [--fc-format FC_FORMAT] [--fc-spg-symmetry] [--fc-symmetry]
[--fits-debye-model] [--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] [--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 ...]]
[--mlp-params MLP_PARAMS] [--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] [--pypolymlp] [--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] [--sscha SSCHA_ITERATIONS] [--symfc] [--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:
filename
Phonopy configure file. However if the file is recognized as phonopy.yaml like file, this file is
read as phonopy.yaml like file.
options:
-h, --help
show this help message and exit
--abacus
Invoke ABACUS mode
--abinit
Invoke Abinit mode
--aims Invoke FHI-aims mode
--castep
Invoke CASTEP mode
--cp2k Invoke CP2K mode
--crystal
Invoke CRYSTAL mode
--dftb+
Invoke dftb+ mode
--elk Invoke elk mode
--fleur
Invoke Fleur mode
--lammps
Invoke Lammps mode
--qe Invoke Quantum espresso (QE) mode
--siesta
Invoke Siesta mode
--turbomole
Invoke TURBOMOLE mode
--vasp Invoke Vasp mode
--wien2k
Invoke Wien2k mode
--pwmat
Invoke PWmat mode
--alm Use ALM for generating force constants
--amplitude, --amin DISPLACEMENT_DISTANCE
Distance of displacements and also minimum distance of displacements in random displacements
--amax DISPLACEMENT_DISTANCE_MAX
Minimum distance of displacements in random 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 to be included to calcualte thermal properties
-c, --cell FILE
Read unit cell
--classical
Compute thermodynamic properties using classical statistics.
--cutoff-freq, --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
--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, --force-sets CREATE_FORCE_SETS [CREATE_FORCE_SETS ...]
Create FORCE_SETS
--factor FREQUENCY_CONVERSION_FACTOR
Frequency unit conversion factor
--fc, --force-constants FILE
Create FORCE_CONSTANTS from vaspurn.xml. vasprun.xml has to be passed as argument.
--fc-calc, --fc-calculator FC_CALCULATOR
Force constants calculator
--fc-calc-opt, --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
--full-fc
Calculate full supercell force constants matrix
--fz, --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)
--irreps, --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-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 MESH_NUMBERS [MESH_NUMBERS ...]
Same behavior as MP tag
--mlp-params MLP_PARAMS
Parameters for machine learning potentials as comma separated string with the style of key =
values
--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-axis, --primitive-axes PRIMITIVE_AXES [PRIMITIVE_AXES ...]
Same as PRIMITIVE_AXES tag
--pd, --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
--pypolymlp
Use pypolymlp for generating force constants
--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
Number of supercells with random displacements or "auto".
--rd-temperature TEMPERATURE
A temperature used to generate random displacements.
--temperature TEMPERATURE
(Deprecated) A temperature used to generate 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
--sscha SSCHA_ITERATIONS
Number of iterations in SSCHA calculation
--symfc
Use symfc for generating force constants
--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, --thermal-displacement-matrix-cif TEMPERATURE
Write cif with aniso_U for which temperature is specified
--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
phonopy 2.35.0 January 2025 PHONOPY(1)