PHONOPY-GRUNEISEN

NAME

phonopy-gruneisen - manual page for phonopy-gruneisen 2.16.2

DESCRIPTION

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

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

--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.