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.gianno...@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 <abhir...@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 >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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