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 / [email protected] / 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" <[email protected]>:
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 / [email protected] / 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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