[Pw_forum] MoS2 - reproducing papers

Vit vitruss at gmail.com
Fri Apr 23 10:32:15 CEST 2010


Dear Mohsen,
Actually, I'm doing NSCF calculation (I'm running  pw.x MoS2.bands.in). I've tried to change "calculation='bands'" to "calculation='nscf'" and it doesn't affect band structure.
Regards,
Koroteev Victor

> Hi Vit
> Have you done NSCF calculation in given direction?
> Mohsen Modaresi




> 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 [1], 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


>> --


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