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
>>> 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
--
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
&CONTROL
calculation ='bands',
verbosity = 'high',
restart_mode='from_scratch',
pseudo_dir='/home/andreichibisov/espresso/Silicene/'
outdir='/home/andreichibisov/espresso/Silicene/Si/temp'
/
&SYSTEM
ibrav = 4,
celldm(1) = 29.2288818501624748,
celldm(3) = 0.678182368,
nat = 32,
ntyp = 1,
ecutwfc = 50,
ecutrho=400,
occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
nosym=.true.,
starting_magnetization(1) = 0.4,
lspinorb=.true.,
noncolin=.true.,
nbnd =135,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.3,
/
#&IONS
#ion_dynamics = 'bfgs',
#/
#&CELL
#cell_dynamics = 'bfgs',
#cell_dofree = 'xy',
/
ATOMIC_SPECIES
Si 28.0855 Si.pbesol.UPF
ATOMIC_POSITIONS (crystal)
Si -0.00202 -0.01468 0.55983
Si 0.08143 0.15198 0.51803
Si 0.24798 -0.01468 0.55983
Si 0.33143 0.15198 0.51803
Si 0.49798 -0.01468 0.55983
Si 0.58143 0.15198 0.51803
Si 0.74798 -0.01468 0.55983
Si 0.83143 0.15198 0.51803
Si -0.00202 0.23532 0.55983
Si 0.08143 0.40198 0.51803
Si 0.24798 0.23532 0.55983
Si 0.33143 0.40198 0.51803
Si 0.49798 0.23532 0.55983
Si 0.58143 0.40198 0.51803
Si 0.74798 0.23532 0.55983
Si 0.83143 0.40198 0.51803
Si -0.00202 0.48533 0.55983
Si 0.08143 0.65198 0.51803
Si 0.24798 0.48533 0.55983
Si 0.33143 0.65198 0.51803
Si 0.49798 0.48533 0.55983
Si 0.58143 0.65198 0.51803
Si 0.74798 0.48532 0.55983
Si 0.83143 0.65198 0.51803
Si -0.00202 0.73532 0.55983
Si 0.08143 0.90198 0.51803
Si 0.24798 0.73533 0.55983
Si 0.33143 0.90198 0.51803
Si 0.49798 0.73533 0.55983
Si 0.58143 0.90198 0.51803
Si 0.74798 0.73532 0.55983
Si 0.83143 0.90198 0.51803
K_POINTS tpiba_b
7
0.000 0.000 0.000 10 #G
0.000 0.000 0.500 10 #A
0.333 0.333 0.500 10 #H
0.333 0.333 0.000 10 #K
0.500 0.000 0.500 10 #L
0.500 0.000 0.000 10 #M
0.000 0.000 0.000 10 #G_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
