[Wien] Graphene + M

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

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

Re: [Wien] Graphene + M

What I said about forces is general. -- Professor Laurence Marks (Laurie) Northwestern University www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gJ=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi

Re: [Wien] Graphene + M

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 en nombre de Laurence Marks Enviado: miércoles, 21 de febrero de 2024 12:29 p. m. Para: A Mailing list for