What I said about forces is general. -- Professor Laurence Marks (Laurie) Northwestern University www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi
On Thu, Feb 22, 2024, 06:21 delamora <[email protected]> wrote: > Thank you Professor Marks, > If I use "-min" without "so", the results are good? > Can I use the other option "min_lapw" with"so"? > > Saludos > > Pablo > ------------------------------ > *De:* Wien <[email protected]> en nombre de > Laurence Marks <[email protected]> > *Enviado:* miércoles, 21 de febrero de 2024 12:29 p. m. > *Para:* A Mailing list for WIEN2k users <[email protected]> > *Asunto:* Re: [Wien] Graphene + M > > You cannot use -min for atoms for which you have -so as the forces in -so > are incorrect. The only time you can combine the two is if the atom(s) for > which you are adding -so cannot move. > > -- > Professor Laurence Marks (Laurie) > Northwestern University > www.numis.northwestern.edu > https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Thu, Feb 22, 2024, 00:37 delamora <[email protected]> wrote: > > > Dear WIEN2k community > I am trying to add atoms on top of graphene. > Since it is a weak bond I need to use Non Local Van der Waals functional > so I add > Grafeno-M.innlvdw > and run > nohup run -so -p -nlvdw -NI -min -fc 1 & > What happens is that when M is above C the system converges. > But if M it is put above the C hexagon, then M migrates from one hexagon > to the next, and continues migrating. > I was expecting it to stop and stabilize above the center of the C hexagon. > > Saludos > > Pablo > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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