[Pw_forum] MoS2 - reproducing papers
modaresi.mohsen at gmail.com
Fri Apr 23 14:10:03 CEST 2010
I am not sure, But i think you have not done "nscf" calculation before your
bond structure calculation.
1) Do scf calculation with automatic option for K-points.
2) Do nscf calculation in given direction
3) Plot bond structure.
On Fri, Apr 23, 2010 at 2:26 PM, Vit <vitruss at gmail.com> wrote:
> Dear Paolo,
> Yes. I've done it. It looks good.
> Koroteev Victor
> On Fri, 23 Apr 2010 18:14:35 +0800, Paolo Giannozzi <
> giannozz at democritos.it> wrote:
> > Vit wrote:
> >> I've double checked all the input, but nothing helps.
> > did you visualized your structure with xcrysden? are you
> > sure it is the correct one?
> > P.
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users