Name		Name	Last commit message	Last commit date
README.md		README.md
extract_gsfe_data.py		extract_gsfe_data.py
run.sh		run.sh
stacking_single_elem.py		stacking_single_elem.py

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GSFE under pressure

This program automates the estimation of generalized stacking fault energy (GSFE) under pressure for pure metals.

Prerequisite

Quantum Espresso 6.7
python3

How to run ?

Modify run.sh and then execute

./run.sh

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