[Pw_forum] problem plotting graphene band structure
Andrey Chibisov
andreichibisov at yandex.ru
Wed Nov 30 16:48:08 CET 2016
Dear B.S. Bhushan,
Unfortunately, at the moment I have no way to check your input file.
I'm in business trips. Maybe a bit later.
But in principle, I can send you my input files for silicene,
which has the same symmetry. You are not correctly listed k-points.
Once you specify K_POINTS {crystal_b}, then you should take
a k-point position like this:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
The band structure I formed by bands.x code which is part of Espresso.
So, also you can plot bands.out file by means Origin or other similar code.
01.12.2016, 01:15, "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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