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

-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

September 2022

phonopy-qha 2.16.2