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
