I do not have the time to check the coordinates now, but I guess that the coordinates of the k points are wrong. If I well remember, for example, the coordinates of the M point are 1/2 (and not 1/3) a reciprocal lattice vector, so your M point, because you choose crystal coordinates, should look like 0.5 0 0. Maybe other issues are present for the other k points.
As a minor remark, if you are studying graphene (and not graphite), the coordinate of the A point is not needed (band structure along a direction where you do not have a true periodicity). Giovanni > On 29 Nov 2016, at 13:02, Shan <[email protected]> wrote: > > 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. > > <scf.in><bs.in>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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