MyElas

MyElas aims to forge all pre-processing, elastic constant and other property calculations, and post-processing into an integrated framework that automatically performs the designated tasks to drive data flowing along parallelizing pipelines from input to output.

Supports

VASP

Author

Hao Wang (wh_95@qq.com)

Dependencies

matplotlib # Not > 3.3.4

numpy

spglib

Install

python setup.py install

Features

1. Calculate the second and third order elastic constants.

2. Calculate the related physical properties.

3. Visualize the distribution of mechanical modulus and sound velocity in spherical space.

4. Supports finite temperature calculation with electronic temperature in strain-energy method.

5. Supports finite temperature elastic constants calculation by using NVT or NPT MD.

6. Many modules of the software can be embedded into other software through simple modification, such as visualization module.

7. The software supports the derivation of corresponding elastic constants from phonon spectrum data generated by Phonopy, Alamode and TDEP software through long-wave limit approximation and christol equation.

File structure

See the MyElas_tree.txt

Software run test

See folder \example\bulk-materials-2nd-elastic-constants\Si\auto_elas.tar.xz