Hi Pablo, Don't worry, it is natural in vc-relax calculations. When the lattice parameters change, number of basis function changes as well.
Cheers On Mon, Jul 3, 2017 at 1:57 PM, Pablo García Risueño < [email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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