[Pw_forum] MoS2 band

[Ari P Seitsonen]

Dear Ashkan,

   PLEASE add your affiliation in all your posts, like was asked by 
Thomas: this is part of the protocol for posting at the QE forum.

   All the bands normally have a zero gradient when hitting the 
high-symmetry points in the Brillouin zone; this is not the case at any of 
your k points except \overline{Gamma}.

   Depending on the convention and units, the definition of some of the 
points can vary; usually they are M = ( 1/2, 0, 0 ) and K = ( 1/3 1/3 0 ) 
in units of the reci-procal lattice vectors.

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Tue, 15 Mar 2016, ashkan shekaari wrote:

> 
> 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.
> 
> •••••••••••••••••••••••••••••••••••••••
> Best regards,
> Ashkan Shekaari
> •••••••••••••••••••••••••••••••••••••••
> 
> 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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