phonopy1

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

--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

--mesh-format MESH_FORMAT

Mesh output file-format

--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

--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