[Pw_forum] problem plotting graphene band structure

Shan ecebhushan at gmail.com
Sat Dec 3 14:22:10 CET 2016 

Dear Prof. Cantele,

Please find herewith the modified inputs and outputs.


Awaiting your reply.
B. S. Bhushan


On Thu, Dec 1, 2016 at 3:09 PM, Shan <ecebhushan at gmail.com> wrote:

> Dear Prof. Cantele,
>
> please find here with the modified inputs, outputs and pseudo potential
>
>
>
> On Wed, Nov 30, 2016 at 9:25 PM, Andrey Chibisov <andreichibisov at yandex.ru
> > wrote:
>
>> 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" <ecebhushan at gmail.com>:
>>
>> 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 <ecebhushan at gmail.com> 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 <
>> 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
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> ,
>>
>> _______________________________________________
>> 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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>>
>
>
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