[Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

Also did you set nbnd properly? Comment it and re-run, but first check what
you properly set geometry and coordinates.

2016-11-04 15:26 GMT+03:00 Максим Арсентьев <ars21031960 at gmail.com>:

> Are you sure what you properly set coordinates? celldm(3)=c/a =
> 0.678182368, so you have small c.
> Could you check yoursef by opening output files in VESTA, xcrysden?
>
> 2016-11-04 15:09 GMT+03:00 Andrey Chibisov <andreichibisov at yandex.ru>:
>
>> Dear Willy,
>> Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107
>> (2015), Phys. Rev. Lett. 107, 076802 (2011)).
>> I want to get correct electronic structure to make sure that other
>> properties are trusty.
>>
>>
>> 04.11.2016, 19:55, "Willy Kohn" <willykohn at gmail.com>:
>> > Si has a indirect band gap, so, you might want to check the smallest
>> gap in your calculation instead of at K point, I guess.
>> >
>> > On 2016/11/4 17:28, Максим Арсентьев wrote:
>> >> Hi my old friend,
>> >>
>> >> You are now on QE forum, as I know GW in abinit allows get correct
>> band gap. Which approximation do the authors use?
>> >>
>> >> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
>> >>> 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
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>> >>
>> >> --
>> >> Best wishes,
>> >> Maxim Arsent'ev, Ph.D. (Chemistry)
>> >> Laboratory of research of nanostructures
>> >> Institute of Silicate Chemistry of RAS
>> >>
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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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>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>



-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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