Dear ASE users,
I am using ASE (version 3.23.0) to read the atomic positions at some specific Molecular Dynamics (MD) step from a QuantumESPRESSO MD output file, this is the code I am using:
import numpy as np
from ase.io import read
config_list = np.arange(0,4001,500)
md_file = “md.out”
for i in config_list :
atom = read(md_file, index=i)
print(atom.get_positions())
I noticed that if I read the Atom object every 500 MD steps it always retrieves me the same atomic positions, that are the positions in the input file for the MD, step=0. This happens only for the positions, while the total energy and stresses are read correctly. If I select a different MD step index than the positions are read correctly, this happens to me only at multiple of 500.
Is there a reason for this that maybe someone can explain to me, or is it just a bug of the read function?
Best regards,
Cesare Cozza
PhD Student, University of Zurich
Department of Astrophysics