NAME

       phonopy-gruneisen - manual page for phonopy-gruneisen 2.35.0

DESCRIPTION

       usage: phonopy-gruneisen [-h] [--abacus] [--abinit] [--aims] [--castep]

       [--cp2k] [--crystal] [--dftb+] [--elk] [--fleur]
              [--lammps]  [--qe]  [--siesta]  [--turbomole]  [--vasp]  [--wien2k]  [--pwmat] [--band BAND_PATHS]
              [--band_points BAND_POINTS] [-c FILE] [--color COLOR_SCHEME]  [--cutoff  CUTOFF_FREQUENCY]  [--dim
              SUPERCELL_DIMENSION] [--factor FACTOR] [--hdf5] [--gc] [--marker MARKER] [--markersize MARKERSIZE]
              [--mass  MASSES]  [--mp  SAMPLING_MESH]  [--nac]  [--nomeshsym]  [-o  OUTPUT_FILENAME]  [-p] [--pa
              PRIMITIVE_AXES] [--q_cutoff CUTOFF_WAVE_VECTOR] [--readfc] [-s] [--delta-strain DELTA_STRAIN]  [-t
              TITLE]  [--tmax  TMAX] [--tmin TMIN] [--tolerance SYMPREC] [--tstep TSTEP] [--vf VOLUMES_FILENAME]
              [dirnames ...]

       Phonopy gruneisen command-line-tool

   positional arguments:
       dirnames
              Directory names of phonons with three different volumes (0, +, -)

   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

       --band BAND_PATHS
              Band paths in reduced coordinates

       --band_points BAND_POINTS
              Number of sampling points in a segment of band path

       -c, --cell FILE
              Read unit cell

       --color COLOR_SCHEME
              Color scheme

       --cutoff CUTOFF_FREQUENCY
              Plot above this cutoff frequency for mesh sampling mode.

       --dim SUPERCELL_DIMENSION
              Same behavior as DIM tag

       --factor FACTOR
              Conversion factor to favorite frequency unit

       --hdf5 Use hdf5 to read force constants and store results

       --gc, --gamma_center
              Set mesh as Gamma center

       --marker MARKER
              Marker for plot (matplotlib)

       --markersize MARKERSIZE
              Markersize for plot in points (matplotlib)

       --mass MASSES
              Same as MASS tag

       --mp, --mesh SAMPLING_MESH
              Sampling mesh

       --nac  Non-analytical term correction

       --nomeshsym
              Symmetry is not imposed for mesh sampling.

       -o, --output OUTPUT_FILENAME
              Output filename of PDF plot

       -p, --plot
              Plot data

       --pa, --primitive-axis, --primitive-axes PRIMITIVE_AXES
              Same as PRIMITIVE_AXES tags

       --q_cutoff CUTOFF_WAVE_VECTOR
              Acoustic modes inside cutoff wave vector is treated.

       --readfc
              Read FORCE_CONSTANTS

       -s, --save
              Save plot data in pdf

       --delta-strain DELTA_STRAIN
              Delta strain instead of using delta-V/V

       -t, --title TITLE
              Title of plot

       --tmax TMAX
              Maximum calculated temperature

       --tmin TMIN
              Minimum calculated temperature

       --tolerance SYMPREC
              Symmetry tolerance to search

       --tstep TSTEP
              Calculated temperature step

       --vf, --volumes_filename VOLUMES_FILENAME
              Filename of volume is contained.

phonopy-gruneisen 2.35.0                          January 2025                              PHONOPY-GRUNEISEN(1)