On Thu, Apr 20, 2017 at 11:57 AM, Ubaid Mohd <[email protected]> wrote:
> I am running the relax calculation for silver graphene interface. After > calculation my atomic positions was completely changed. > [...] Is it right? it is the expected behavior. Likely, your system is a layered system, bound by van der Waals forces. Simple GGA does not account for van der Waals forces so the layers are not bound. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
