[Pw_forum] Si pseudopotential for Silicene

[Ari P Seitsonen]

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
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