AgI AIMD Tutorial - QE Version
================================

This directory contains files for running ab initio MD simulations of
alpha-AgI (2x2x2 supercell, 32 atoms) using Quantum ESPRESSO pw.x.

Steps:
1. Download pseudopotentials:    bash download_pseudos.sh
2. Submit simulation:            sbatch submit.sh
3. Extract training data:        python qe-2-extxyz.py AgI-MD.out AgI.extxyz
4. Extract energies:             bash get-energies.sh

The AgI.extxyz file is used as input for NequIP training (see 2-training/).
The original cp2k-2-extxyz.py is replaced by qe-2-extxyz.py which parses
QE output format. All NequIP training and LAMMPS ML-MD steps are unchanged.
