[Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

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
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> ,
>
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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
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