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 / [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 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" <[email protected]>:
> 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
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> [email protected]
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>> ,
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
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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
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