phonopy-gruneisen - manual page for phonopy-gruneisen 2.16.2
usage: phonopy-gruneisen [-h] [--abacus] [--abinit] [--aims]
[--cp2k]
- [--crystal] [--dftb+] [--elk] [--qe] [--siesta]
- [--turbomole] [--vasp] [--wien2k] [--castep] [--fleur] [--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
- dirnames
- Directory names of phonons with three different volumes (0, +, -)
- -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
- --band
BAND_PATHS
- Band paths in reduced coordinates
- --band_points
BAND_POINTS
- Number of sampling points in a segment of band path
- -c FILE, --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 SAMPLING_MESH,
--mesh SAMPLING_MESH
- Sampling mesh
- --nac
- Non-analytical term correction
- --nomeshsym
- Symmetry is not imposed for mesh sampling.
- -o OUTPUT_FILENAME,
--output OUTPUT_FILENAME
- Output filename of PDF plot
- -p, --plot
- Plot data
- --pa PRIMITIVE_AXES,
--primitive-axis PRIMITIVE_AXES, --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
- 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 VOLUMES_FILENAME
- Filename of volume is contained.