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
&CONTROL
calculation ='vc-relax',
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 automatic
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