table of contents
| PHONOPY-GRUNEISEN(1) | User Commands | PHONOPY-GRUNEISEN(1) |
NAME¶
phonopy-gruneisen - manual page for phonopy-gruneisen 2.23.1
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 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.
| May 2024 | phonopy-gruneisen 2.23.1 |