[Pw_forum] MoS2 - reproducing papers
modaresi.mohsen at gmail.com
Fri Apr 23 10:25:20 CEST 2010
Have you done NSCF calculation in given direction?
On Fri, Apr 23, 2010 at 11:16 AM, Vit <vitruss at gmail.com> wrote:
> Dear, all!
> I'm trying to reproduce MoS2 band structure from , but it seems to be
> really different!
> I've double checked all the input, but nothing helps. Could you please
> point me where am I wrong?
> Band file, reference band structure and my computations are attached.
> With best regards,
> Koroteev Victor
> PhD student,
> NIIC SB RAS
> Pw_forum mailing list
> Pw_forum at pwscf.org
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