[Pw_forum] silver graphene interface

[Paolo Giannozzi]

On Thu, Apr 20, 2017 at 11:57 AM, Ubaid Mohd <onlymubaid at gmail.com> 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