GitHub - keeeto/VASP-Elastic: Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities

keeeto / VASP-Elastic Public

Notifications You must be signed in to change notification settings
Fork 18
Star 23

Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities

23 stars 18 forks Branches Tags Activity

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
ElasticProperties.ipynb		ElasticProperties.ipynb
ElasticProperties.py		ElasticProperties.py
ElasticPropertiesTensorial.ipynb		ElasticPropertiesTensorial.ipynb
LinearCompress.eps		LinearCompress.eps
OUTCAR		OUTCAR
OUTCAR.005		OUTCAR.005
README		README
YoungsModulus.eps		YoungsModulus.eps
YoungsModulus.pdf		YoungsModulus.pdf

Repository files navigation

Python script for extracting elastic moduli from VASP OUTCAR and calculating some useful properties.

Note total elastic tensor is used. 

Note test VASP for convergence of these properties with cutoff energy, they can require a higher than normal cutoff.

TODO:
Add check to ensure that lattice parameters match IEEE standard