[Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear Ari,
You was rigth. I used ''crystal_b'' instead of "tpiba_b" and got correct band gap about 1.3 meV. Thanks a lot.

04.11.2016, 23:32, "Ari P Seitsonen" <ari.p.seitsonen at iki.fi>:
> Dear Andrey,
>
>    You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates
> ("crystal_b") it would indeed be 1/3 1/3 0, probably not with "tpiba_b".
>
>    If nothing helps, I will try running your example later myself.
>
>      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 performed a band structure calculation (16x16x16), with paths/points where the K is included.
>>  But the band gap is about 0.7 eV, all the same.
>>  K point is 0.333 0.333 0.000 coordinates. Am I wrong?
>>  I attached my input and output for band calculations.
>>
>>  04.11.2016, 22:03, "Ari P Seitsonen" <ari.p.seitsonen at iki.fi>:
>>  > 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
>>  >>>>   _______________________________________________
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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
>>
>>  --
>>  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

-- 
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