[Pw_forum] problem plotting graphene band structure

[Shan]

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 <andreichibisov at yandex.ru>
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" <ecebhushan at gmail.com>:
> > 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
> > Pw_forum at pwscf.org
> > 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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