[Pw_forum] Mos2

[ashkan shekaari]

Dear kondrin
Does it mean my calculation is wrong?

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
On Jun 10, 2015 2:01 PM, "MKondrin" <mkondrin at hppi.troitsk.ru> wrote:

> 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.
> >
> Hi!
>
> 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
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150610/79496ddc/attachment.html>