Man page - phonopy-gruneisen(1)

Packages contains this manual

Package:  python3-phonopy
apt-get install python3-phonopy

Manuals in package:
• phonopy-qe-born(1)
• phonopy-gruneisenplot(1)
• phonopy-pdosplot(1)
• phonopy-vasp-efe(1)
• phonopy-crystal-born(1)
• phonopy-bandplot(1)
• phonopy-calc-convert(1)
• phonopy-qha(1)
• phonopy-propplot(1)
• phonopy-gruneisen(1)
• phonopy-vasp-born(1)
• phonopy(1)
• phonopy-tdplot(1)
• phonopy-load(1)
Documentations in package:
• python3-phonopy

Manual

PHONOPY-GRUNEISEN

NAME
DESCRIPTION
positional arguments:
options:

---

NAME

phonopy-gruneisen - manual page for phonopy-gruneisen 2.38.1

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 , --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.

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