[Pw_forum] MoS2 band

[Thomas Brumme]

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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