[Pw_forum] Si pseudopotential for Silicene

[Ari P Seitsonen]

Dear Andrey,

   You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates 
("crystal_b") it would indeed be 1/3 1/3 0, probably not with "tpiba_b".

   If nothing helps, I will try running your example later myself.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 4 Nov 2016, Andrey Chibisov wrote:

> Dear Ari,
> I performed a band structure calculation (16x16x16), with paths/points where the K is included.
> But the band gap is about 0.7 eV, all the same.
> K point is 0.333 0.333 0.000 coordinates. Am I wrong?
> I attached my input and output for band calculations.
>  
>  
> 04.11.2016, 22:03, "Ari P Seitsonen" <ari.p.seitsonen at iki.fi>:
> > Dear Andrey,
> >
> >    This combination of number of unit cells and k points does not include
> > the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6
> > 1" is faster)? Or you could perform a band structure calculation, with
> > paths/points where the K is included.
> >
> >      Greetings,
> >
> >         apsi
> >
> > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> >    Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> >      Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> >      Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
> >
> > On Fri, 4 Nov 2016, Andrey Chibisov wrote:
> >
> >>  Dear  Ari,
> >>  I attached my input file and pseudopotential.
> >>  I used fully-relativistic case.
> >>
> >>  04.11.2016, 19:47, "Ari P Seitsonen" <ari.p.seitsonen at iki.fi>:
> >>>  Dear Andrey,
> >>>
> >>>     It would be useful if you would tell somewhat more for what you did in
> >>>  your calculations; for example the input file. Did you try a
> >>>  non-relativistic case, do you obtain the correct Dirac cone? If not, you
> >>>  might have a problem with your k points (or the structure). Just guessing
> >>>  here...
> >>>
> >>>       Greetings from Paris,
> >>>
> >>>          apsi
> >>>
> >>>  -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> >>>     Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> >>>       Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> >>>       Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
> >>>
> >>>  On Fri, 4 Nov 2016, Andrey Chibisov wrote:
> >>>
> >>>>   Dear Colleagues,
> >>>>   I can not get the correct band gap for silicene.
> >>>>   I used the pseudopotential and all the parameters as in the work Appl. Phys. Lett. 106, 183107 (2015)
> (http://dx.doi.org/10.1063/1.4919885).
> >>>>   Please help me with pseudopotential.
> >>>>   With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band gap about 0.7 eV in K point, but according to work Appl. Phys.
> Lett. 106, 183107 it was 1.5 meV.
> >>>>
> >>>>   --
> >>>>   Best regards,
> >>>>   Andrey Chibisov. Ph.D.
> >>>>   Numerical method of mathematical physics Laboratory,
> >>>>   Computational Center, Russian Academy of Sciences.
> >>>>   Khabarovsk, Russia
> >>>>   Web page: https://www.researchgate.net/profile/A_Chibisov
> >>>>   http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
> >>>>   _______________________________________________
> >>>>   Pw_forum mailing list
> >>>>   Pw_forum at pwscf.org
> >>>>   http://pwscf.org/mailman/listinfo/pw_forum
> >>>  ,
> >>>
> >>>  _______________________________________________
> >>>  Pw_forum mailing list
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> >>
> >>  --
> >>  Best regards,
> >>  Andrey Chibisov. Ph.D.
> >>  Numerical method of mathematical physics Laboratory,
> >>  Computational Center, Russian Academy of Sciences.
> >>  Khabarovsk, Russia
> >>  Web page: https://www.researchgate.net/profile/A_Chibisov
> >>  http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>  
> -- 
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>  
> 
>