.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.49.2.
.TH PHONOPY-GRUNEISEN "1" "September 2022" "phonopy-gruneisen 2.16.2" "User Commands"
.SH NAME
phonopy-gruneisen \- manual page for phonopy-gruneisen 2.16.2
.SH DESCRIPTION
usage: phonopy\-gruneisen [\-h] [\-\-abacus] [\-\-abinit] [\-\-aims] [\-\-cp2k]
.TP
[\-\-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 ...]
.PP
Phonopy gruneisen command\-line\-tool
.SS "positional arguments:"
.TP
dirnames
Directory names of phonons with three different
volumes (0, +, \-)
.SS "options:"
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.TP
\fB\-\-abacus\fR
Invoke ABACUS mode
.TP
\fB\-\-abinit\fR
Invoke Abinit mode
.TP
\fB\-\-aims\fR
Invoke FHI\-aims mode
.TP
\fB\-\-cp2k\fR
Invoke CP2K mode
.TP
\fB\-\-crystal\fR
Invoke CRYSTAL mode
.TP
\fB\-\-dftb\fR+
Invoke dftb+ mode
.TP
\fB\-\-elk\fR
Invoke elk mode
.TP
\fB\-\-qe\fR
Invoke Quantum espresso (QE) mode
.TP
\fB\-\-siesta\fR
Invoke Siesta mode
.TP
\fB\-\-turbomole\fR
Invoke TURBOMOLE mode
.TP
\fB\-\-vasp\fR
Invoke Vasp mode
.TP
\fB\-\-wien2k\fR
Invoke Wien2k mode
.TP
\fB\-\-castep\fR
Invoke CASTEP mode
.TP
\fB\-\-fleur\fR
Invoke Fleur mode
.TP
\fB\-\-band\fR BAND_PATHS
Band paths in reduced coordinates
.TP
\fB\-\-band_points\fR BAND_POINTS
Number of sampling points in a segment of band path
.TP
\fB\-c\fR FILE, \fB\-\-cell\fR FILE
Read unit cell
.TP
\fB\-\-color\fR COLOR_SCHEME
Color scheme
.TP
\fB\-\-cutoff\fR CUTOFF_FREQUENCY
Plot above this cutoff frequency for mesh sampling
mode.
.TP
\fB\-\-dim\fR SUPERCELL_DIMENSION
Same behavior as DIM tag
.TP
\fB\-\-factor\fR FACTOR
Conversion factor to favorite frequency unit
.TP
\fB\-\-hdf5\fR
Use hdf5 to read force constants and store results
.TP
\fB\-\-gc\fR, \fB\-\-gamma_center\fR
Set mesh as Gamma center
.TP
\fB\-\-marker\fR MARKER
Marker for plot (matplotlib)
.TP
\fB\-\-markersize\fR MARKERSIZE
Markersize for plot in points (matplotlib)
.TP
\fB\-\-mass\fR MASSES
Same as MASS tag
.TP
\fB\-\-mp\fR SAMPLING_MESH, \fB\-\-mesh\fR SAMPLING_MESH
Sampling mesh
.TP
\fB\-\-nac\fR
Non\-analytical term correction
.TP
\fB\-\-nomeshsym\fR
Symmetry is not imposed for mesh sampling.
.TP
\fB\-o\fR OUTPUT_FILENAME, \fB\-\-output\fR OUTPUT_FILENAME
Output filename of PDF plot
.TP
\fB\-p\fR, \fB\-\-plot\fR
Plot data
.TP
\fB\-\-pa\fR PRIMITIVE_AXES, \fB\-\-primitive\-axis\fR PRIMITIVE_AXES, \fB\-\-primitive\-axes\fR PRIMITIVE_AXES
Same as PRIMITIVE_AXES tags
.TP
\fB\-\-q_cutoff\fR CUTOFF_WAVE_VECTOR
Acoustic modes inside cutoff wave vector is treated.
.TP
\fB\-\-readfc\fR
Read FORCE_CONSTANTS
.TP
\fB\-s\fR, \fB\-\-save\fR
Save plot data in pdf
.TP
\fB\-\-delta\-strain\fR DELTA_STRAIN
Delta strain instead of using delta\-V/V
.TP
\fB\-t\fR TITLE, \fB\-\-title\fR TITLE
Title of plot
.TP
\fB\-\-tmax\fR TMAX
Maximum calculated temperature
.TP
\fB\-\-tmin\fR TMIN
Minimum calculated temperature
.TP
\fB\-\-tolerance\fR SYMPREC
Symmetry tolerance to search
.TP
\fB\-\-tstep\fR TSTEP
Calculated temperature step
.TP
\fB\-\-vf\fR VOLUMES_FILENAME, \fB\-\-volumes_filename\fR VOLUMES_FILENAME
Filename of volume is contained.