PHONOPY-QHA

NAME

phonopy-qha - manual page for phonopy-qha 2.16.2

DESCRIPTION

usage: phonopy-qha [-h] [-b] [--eos EOS] [--exclude_imaginary] [-p]

[--pressure PRESSURE] [--efe EFE_FILE] [-s] [--sparse THIN_NUMBER] [--tmax TMAX] [filenames ...]

Phonopy-QHA command-line-tool

positional arguments:

filenames

Filenames of e-v.dat and thermal_properties.yaml’s

options:

-h, --help

show this help message and exit

-b

Just show Bulk modulus from v-e data

--eos EOS

Choise of EOS among vinet, birch_murnaghan, and murnaghan

--exclude_imaginary

Exclude volumes that show imaginary modes

-p, --plot

Plot data

--pressure PRESSURE

Pressure in GPa

--efe EFE_FILE, --electronic-free-energy EFE_FILE

Read electronic free energies at temperatures and volumes

-s, --save

Save plot data in pdf

--sparse THIN_NUMBER

Thin out the F-V plots of temperature. The value is used as deviser of number of temperature points.

--tmax TMAX

Maximum calculated temperature