[Pw_forum] Simple question on vc-relax
Pablo García Risueño
garcia.risueno at gmail.com
Mon Jul 3 19:57:48 CEST 2017
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.
Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
Tel. +49 040 42 83 84 82 7
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