ELASTIC3rd

Calculate the 2nd and 3rd elastic constant.

Online Help (Under writing)

The perl version for CASTEP in Materials Studio were shown in https://github.com/hitliaomq/MaterialPOST/tree/master/ScriptsForCASTEP/Elastic

FEATURES

• 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

INSTALL

pip

pip install elastic3rd

setup.py

• Download this code and decompress it
• Change you current path to ELASTIC3RD/src folder
• run python setup.py install

GET STARTED

• Prepare the INPUT file and the input file for first principlec code
• Enter the folder
• Simply run elastic3rd run

Please Cite

Mingqing Liao. (2018, December 24). hitliaomq/ELASTIC3rd: ELASTIC3rd. Zenodo. http://doi.org/10.5281/zenodo.2525580

or

Mingqing Liao, Yong Liu, Puchang Cui e.t. al. Elastic3rd: A tool for calculating third-order elastic constants from first principles submitted to computer physics communication (2020)