[Pw_forum] silver graphene interface

Karim Elgammal egkarim at gmail.com
Sat Apr 29 01:10:02 CEST 2017


I believe you should use grimme correction to get a converged binding
distance, you can also plot the total energies ranging along 2-4 Å and you
will get a parabolic shape, with equation fitting you can get the binding
distance corresponding to the minimal energy.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170429/452da351/attachment.html>


More information about the users mailing list