[DFTB-Plus-User] kpoint sampling for adsorption on graphene

simin pahlavi simin.pahlavi at gmail.com
Sun Oct 6 22:40:30 CEST 2019

Dear DFTB+ Users,
I have a question regarding k-point sampling and I truly appreciate any
helps and comments.
I am studying adsorption of NH3 on graphene.
In my simulation graphene surface is in (10 an * 10 an ) xy surface and the
box length in z direction is chosen so the plates doesn't see each other.
I was wondering for this system is the following Kpoint part of the input
is correct? Specially I don't know how to set the shift part?

KPointsAndWeights = SupercellFolding {
8   0   0
0   8   0
0   0    1
0.0 0.0 0.0}

I know that I must test the convergence, but I am not sure if my input is
Many thanks in advance,
Simin Pahlavi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20191006/2e7af935/attachment.html>

More information about the DFTB-Plus-User mailing list