Calculate the 2nd and 3rd elastic constant.
Elastic3rd Manual, Online Version
Elastic3rd Manual, PDF Version
The perl version for CASTEP in Materials Studio were shown in https://github.com/hitliaomq/MaterialPOST/tree/master/ScriptsForCASTEP/Elastic
- Support all classes of crystal, from cubic to triclinic
- Support CASTEP (windows or linux, under Materials Studio) and VASP
- Support Python2 and Python3
- Support pip installation
pip
pip install elastic3rdsetup.py
- Download this code and decompress it
- Change you current path to ELASTIC3RD/src folder
- run
python setup.py install
- Prepare the
INPUTfile and the input file for first principlec code - Enter the folder
- Simply run
elastic3rd run
Mingqing Liao, Yong Liu, Shun-Li Shang et al. Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations, Computer Physics Communications, 261 (2021) 107777. DOI:https://doi.org/10.1016/j.cpc.2020.107777
and give the following link:
https://github.com/hitliaomq/ELASTIC3rd