[Pw_forum] Simple question on vc-relax

[Jia Chen]

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 <
garcia.risueno at gmail.com> 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
>
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