[QE-users] Atoms switching after certain time step in cp.x

[Paolo Giannozzi]

QE doesn't switch atoms as far as I know. Visualizers occasionally do:
their algorithms sometimes cannot decide whether to visualize an atom or
its periodic image and so you see atoms at the border of a box that
disappear at one side and appear at the other side. If this is the case,
there isn't anything wrong (but there isn't much that one can do either)

Paolo

On Tue, Oct 13, 2020 at 6:49 AM Abhirup Patra <abhirupp at sas.upenn.edu>
wrote:

> Dear QE users and developers,
>
> Recently, I have performed some NVT simulation using cp.x for a molecule
> on surface reaction, however, it looks like that after the 100-th step,
> atoms in the molecule switch position with the atom of the bottom-most
> metallic layer of the slab and then go back to the surface again after nth
> time-step.
>
> I have converted .pos and .cel files to .xsf file using cppp.x with QE.6.6
> compiled with -D__OLDXML and visualized the xsf file in Xcrysden. My input
> geometry is fine, meaning, nothing is switched after ionic relaxation.
>
> Any suggestions or tips about what might be the reason for this behavior?
>
> Thanks,
> Abhirup
>
> ----------------------------------------------------------------------------------------------
> Abhirup Patra
> Department of Chemistry
> University of Pennsylvania
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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