[Pw_forum] Si pseudopotential for Silicene

[Ari P Seitsonen]

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
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> -- 
> 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
>