[Pw_forum] Mos2

[ashkan shekaari]

Dear cantele
Thanks so much.
Can I import temperature in my band calculations? Somehow in input file.

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 2:50 PM, "Giovanni Cantele" <giovanni.cantele at spin.cnr.it>
wrote:

> 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 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
> <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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