[Pw_forum] MoS2 band

[ashkan shekaari]

Dear Thomas,
Could you please tell me what is the true kpoint list on the path gamma K M
gamma?
I mean the coordinates of the points gamma, K, and M inn BZ.

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Best regards,
Ashkan Shekaari
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On Mar 15, 2016 1:48 PM, "Thomas Brumme" <thomas.brumme at mpsd.mpg.de> wrote:

> Dear Ashkan,
>
> Have you checked that you use the right k-point list in the band structure
> calculation?
> The K point seems to be wrong... The input file for the scf calculation
> seems to be
> correct even if you could probably use a smaller cutoff, which you however
> need to check.
>
> Regards
>
> Thomas
>
> P.S.: Please add your affiliation.
>
> On 03/15/2016 07:09 AM, ashkan shekaari wrote:
>
> Dear all,
>
> I was trying to calculate the band structure of monolayer MoS2 according
> to the input file below. Although the resulted band structure had a band
> gap of about 1.9 eV, it didn't illustrate a direct type band gap at K
> high symmetry point in Brillouin zone. I was wondering if something is
> wrong with the input file?
>
> --
> Thanks in advance,
> Ashkan Shekaari
>
>
>
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>
> --
> Dr. rer. nat. Thomas Brumme
> Max Planck Institute for the Structure and Dynamics of Matter
> Luruper Chaussee 149
> 22761 Hamburg
>
> Tel:  +49 (0)40 8998 6557
>
> email: Thomas.Brumme at mpsd.mpg.de
>
>
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