Dear Espresso community Sorry if my question is too simple. So far I have run many 'relax' calculations with QE, but now I am running my first 'vc-relax' calculations. In contrast to what happens with 'relax', if I copy the ATOMIC_POSITONS (and CELL_PARAMETERS) from an output file into a new input file and I rerun, the total forces of the new output file are not the same as the ones of the first output files (but much worse). What is the reason of this behaviour? Am I forgetting to copy something?
Thank you very much for your advice, it is very valuable for me. Best regards. -- -- Dr. Pablo García Risueño Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117, 20146 Hamburg Tel. +49 040 42 83 84 82 7
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