[Pw_forum] Mos2

[Giovanni Cantele]

maybe there is something wrong in your path, but this cannot be seen if you do not provide also
the input file of the non self-consistent calculation (calculation=‘bands’ or calculation=‘nscf’).

However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3, -2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0).
So, it seems that for sure the coordinates of your K point are wrong. Moreover, the coordinates of the M point (that you do not provide)
should be wrong as well, because it seems that also the band structure along M-Gamma has some issues.

If you choose (2/3,-1/3,0), use (1/2,0,0) for M point.

Giovanni

> On 10 Jun 2015, at 00:08, ashkan shekaari <shekaari at gmail.com> 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 <http://fizx.blogfa.com/><band.png><scf.in>_______________________________________________
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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