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

[Abhirup Patra]

Dear Paolo,
Thanks, for your reply, it makes sense to me now.

Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Department of Chemistry
University of Pennsylvania


On Tue, Oct 13, 2020 at 4:04 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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