[Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear Maxim,
My periodic box size is 15.46726x15.46726x10.48962 A. It is enough to absence of a interaction between a periodic image.

04.11.2016, 20:12, "Максим Арсентьев" <ars21031960 at gmail.com>:
> What is the periodic box size? I noted for MoS2 the smaller space between layers, the smaller band gap or vice versa)
>
> пятница, 4 ноября 2016 г. пользователь Willy Kohn написал:
>> 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
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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 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