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