table of contents
| PHONOPY-QHA(1) | User Commands | PHONOPY-QHA(1) |
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
| September 2022 | phonopy-qha 2.16.2 |