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 <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 > 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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