[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.

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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