How to do lattice parameter optimization using ASE interface

The ASE (Atomic Simulation Environment)  interface s a set of tools and Python modules for setting up, manipulating, running, visualizing and an…

Tutorial Quantum espresso: Volume optimization of cubic systems using script

How to do a geometrical optimization of hexagonal Iron

We will consider the ferromagnetic state   1. Introduction Iron in the hcp structure has a hexagonal lattice  with two parameters, a and c:   a1 = (a…

How to do geometrical optimization of Silicon

There are two types of structural optimization calculations in Quantum espresso: (1) relax : where only the atomic positions are allowed to vary, a…

How to do a lattice parameter optimization of Silicon using script

We  need 2 files algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si_eos> ls  run_si_eos  Si.pz-vbc.UPF Script run_si_eos #!/bin/sh # reminder: f…