EV_Analysis

Version: 0.0.1

Author: J. Schaarschmidt

Description

This script generates a plot of energy versus volume from a set of data files. This script is used for analyzing the relationship between energy and volume of a crystal structure after applying strain, and it visualizes the data in a graph format.

Inputs

• relax.pwo file: The relax.pwo files are the output files from the qe_run script.

Outputs

• Graph image: File name for the output graph image (e.g., energy_volume_graph.png).

Dependencies

• Matplotlib
• Glob

Notes

• The output graph provides a visual representation of how the energy of the structure varies with its volume, which is essential for understanding material properties.