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Cij: Semiemperical thermal elasticity

Calculate high temperature thermal elasticity in Python.

Installation

Additional information

Pint need to be updated to the GitHub master branch for the code to work with atomic units, so it is installed from GitHub.

Usage

Configuration file

qha:
  input: input01
  settings:
    # QHA INPUT FILE HERE ...
elast:
  input: elast.dat
settings:
  mode_gamma:
    # Refer to cij.core.mode_gamma
    interpolator: spline
    order: 5
  cij_keys: [11, 22, 33, 12, 13, 23, 44, 55, 66]
  disable_phonon_contribution: False

Command line arguments

usage: qha-cij [-h] [-V] CONF.yml

positional arguments:
  CONF.yml       name of the configuration file

optional arguments:
  -h, --help     show this help message and exit
  -V, --version  show program's version number and exit

Documentation

Author

The code in this repo is initially authored by Chenxing Luo.

Licence

Released under GNU GPLv3 license.