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

[Abhirup Patra]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201013/1be6ee09/attachment.html>