---
name: "phonopy"
section: "1"
platform: "linux"
package: "python3-phonopy"
version: "2.38.2-1"
release: "Debian 13 (Trixie)"
platforms: ["linux"]
url: "https://new.carta.tech/phonopy"
---

# phonopy(1)

manual page for phonopy 2.38.1

## NAME

phonopy - manual page for phonopy 2.38.1

## 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