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-boun...@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.ma...@gmail.com> Enviado: miércoles, 21 de febrero de 2024 12:29 p. m. Para: A Mailing list for WIEN2k users <wien@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 <delam...@unam.mx<mailto:delam...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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