phonopy-gruneisen1

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.