[Wien] Graphene + M

[delamora]

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<http://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<mailto: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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