Relax_QE

Version: 0.0.1

Author: J. Schaarschmidt

Description

This script is designed for the relaxation of crystal structures using Quantum Espresso, a package for performing electronic-structure calculations and materials modeling at the nanoscale.

Inputs

• structure.yml: Input file for the structure.

Outputs

• relax.pwi: Input file for the relaxation calculation.

Dependencies

• ASE
• pwtools
• Quantum Espresso