This code helps you to find the optimized potential energy for cube configuration of tetramer (Na4Cl4). Moreover, you can plot a graph: potential energy vs optimization steps, which led you to confirm that your prepared system is well minimized.
The graph, we obtained, is:
This code helps you to find the optimized potential energy for cube configuration of tetramer (Na4Cl4). Moreover, you can plot a graph: potential energy vs optimization steps, which led you to confirm that your prepared system is well minimized. The graph, we obtained, is: