Re: [Pw_forum] problem plotting graphene band structure

Andrey Chibisov Wed, 30 Nov 2016 07:56:02 -0800

Sorry, my my link is:

http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=168&what=data

01.12.2016, 00:49, "Shan" <[email protected]>:

Dear Prof. Cantele, and Prof. Chibisov

I have incorporated the changes suggested by you, However the problem persists.

please suggest. I will really appreciate a lot, if you can edit and verify the above code.

On Wed, Nov 30, 2016 at 12:48 PM, Shan <[email protected]> wrote:
Dear Prof. Chibisov,

Thank you very much for your reply.

I am pleased to have your reply. I know you for the last 2 years, as I work under Dr. Anurag Srivastava. Sure, I will convey your greetings to him.

Thank you again for your reply.

B. S. Bhushan

On Tue, Nov 29, 2016 at 7:49 PM, Andrey Chibisov <[email protected]> wrote:
Dear B.S. Bhushan,
I see you're from Gwalior. I know this institution.
Unless, of course I was not mistaken. Give please greetings to Dr. Anurag Srivastava.
And now, with regard to the graphene.
1. The structure must be relaxing.
2. Add the nbnd parameter (with empty state), to watch the band gap.
3. In the graphene there is a spin-orbit interaction. Use the options:
noncolin, lspinorb, starting_magnetization and Fully-Relativistic Pseudo to get a good value bandgap.

So, I hope it will help.

29.11.2016, 22:03, "Shan" <[email protected]>:
> Dear Experts,
>
> I am beginner of QE. As part of the practice, I am extracting the basic structural and electronic properties of simple semiconducting materials, 1D and 2D structures. Things were fine untill i tried graphene. However, I stuck with graphene band structure for the last 3 days. As a beginner, I have done everything i can to resolve the problem. when i try to plot the band structure of 2 atom graphene, either i get a wrong band gap or an empty plot.
>
> Here I am attaching the SCF code and Bandstructure code. Can someone please verify and tell me where the problem is.
>
> SCF code:-
>
> &CONTROL
> calculation='scf',
> outdir='.',
> prefix='pwscf',
> pseudo_dir='.',
> verbosity='low',
> tprnfor=.true.,
> tstress=.true.,
> /
>
> &SYSTEM
> ibrav=4,
> celldm(1)=4.6509939378d0, celldm(3)=4.536666,
> nat=2,
> ntyp=1,
> ecutwfc=30,
> ecutrho=120,
> input_dft='pbe',
> occupations='smearing',
> smearing='mv',
> degauss=0.005d0,
> /
>
> &ELECTRONS
> conv_thr=1d-08,
> mixing_beta=0.7d0,
> /
>
> ATOMIC_SPECIES
> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS {crystal}
>    C   0.0000000000d0   0.0000000000d0   0.0000000000d0
>    C   0.3333333333d0   0.6666666667d0   0.0000000000d0
>
> K_POINTS {automatic}
> 22 22 1 0 0 0
>
> Band Structure code:-
>
> &CONTROL
> calculation='bands',
> outdir='.',
> prefix='pwscf',
> pseudo_dir='.',
> verbosity='high',
> /
>
> &SYSTEM
> ibrav=4,
> celldm(1)=4.6509939378d0, celldm(3)=4.536666,
> nat=2,
> ntyp=1,
> ecutwfc=30,
> ecutrho=120,
> input_dft='pbe',
> occupations='smearing',
> smearing='mv',
> degauss=0.005d0,
> /
>
> &ELECTRONS
> conv_thr=1d-08,
> mixing_beta=0.7d0,
> /
>
> ATOMIC_SPECIES
> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS {crystal}
>    C   0.0000000000d0   0.0000000000d0   0.0000000000d0
>    C   0.3333333333d0   0.6666666667d0   0.0000000000d0
>
> K_POINTS {crystal_b}
> 5
> 0.000 0.0 0.16666667 10 ! A
> 0.000 0.000 0.0 20 ! G
> 0.33333333 0.57735027 0.0 20 ! K
> 0.33333333 0.0 0.0 20 ! M
> 0.0 0.0 0.0 0 ! G
>
> Thank you very much in advance,
>
> Regards,
> B S Bhushan
> Ph.D Scholar
> Indian Institute of Information Technology and Management, Gwalior,
> India.
>
> ,
>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> 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
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,
_______________________________________________
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[email protected]
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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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Re: [Pw_forum] problem plotting graphene band structure

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