[Pw_forum] Mos2

MKondrin mkondrin at hppi.troitsk.ru
Wed Jun 10 11:33:01 CEST 2015

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.

I am not sure but AFAIK band structure with direct gap at K-point is 
realized only at certain stacking of MoS2 sheets. In your input file 
only one sheet is described, so its stacking is determined by the space 
group. I suppose that in this case the best practice is to check that QE 
indeed found all symmetry operations (the number of Sym. Ops. is written 
in the beginning of output file -- at least it should be equal to the 
one you have in mind).

Best regards,

M. V. Kondrin (High Pressure Physics Institute RAS)
> 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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