phonopy - manual page for phonopy 2.16.2
usage: phonopy [-h] [--abacus] [--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
- -h, --help
- show this help message and exit
- --abacus
- Invoke ABACUS mode
- --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