Structure_creation

Version: 0.0.1

Author: J. Schaarschmidt

Description

This script is designed for preparing structural data for calculations in Quantum Espresso. It allows setting up crystal lattice parameters and the k-point grid for electronic structure and material property calculations.

Inputs

• element: The element of the crystal lattice.
• lattice_param: Lattice parameter (in Angstroms).
• cubic: Indicates if the lattice is cubic.

Outputs

• structure.xyz: A file with the crystal structure parameters.