NAME
phonopy-qha - manual page for phonopy-qha 2.38.1
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, --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