Provided by: python3-phonopy_2.13.1-1_amd64 bug

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