[Pw_forum] Mos2

Thomas Brumme Thomas.Brumme at impmc.upmc.fr
Wed Jun 10 12:02:12 CEST 2015

Dear Ashkan,

In general it would also help to see your input file for the 
band-structure calculation.
I have however two remarks which could help:

1. if you want to calculate the electronic structure of an isolated 
monolayer of MoS2
(as your input file suggests) then you don't need any k points along z. 
You can reduce
the k-point grid in the self-consistent calculation to 12x12x1.
2. I think the coordinates you give do not correspond to any K point in 
the BZ, but I
could be wrong.
(2/3,-1/3,0) would be correct, or (1/3,1/3,0).

I always use XCrysDen to find the correct k points. Just load your 
structure and use
the k-path selection tool.



On 06/10/2015 12:08 AM, ashkan shekaari wrote:
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands 
> at K. Why?
> The band and scf.in <http://scf.in> are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
> _______________________________________________
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> Pw_forum at pwscf.org
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Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris

Tel:  +33 (0) 1 442 77204

email: Thomas.Brumme at impmc.upmc.fr

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