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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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