[Pw_forum] MoS2 - reproducing papers

Fri Apr 23 14:10:03 CEST 2010

Dear Via
I am not sure, But i think you have not done "nscf" calculation before your
bond structure calculation.
My suggestion:
1) Do scf calculation with automatic option for K-points.
2) Do nscf calculation in given direction
3) Plot bond structure.
Mohsen Modaresi

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.
> Regards,
> 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.
>
>
> --
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