[Wien] Graphene + M

[Laurence Marks]

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 <delamora at unam.mx> 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 <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de
> Laurence Marks <laurence.marks at gmail.com>
> *Enviado:* miércoles, 21 de febrero de 2024 12:29 p. m.
> *Para:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *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 <delamora at unam.mx> 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
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