Please make sure that the Kpoint of the primitive grephene unit cell is included in your kmesh.
On Mon, May 21, 2012 at 8:13 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote: > ** > Dear QE users, > I have calculated the density of states (DOS) of pure graphene. The > supercell used in my work is a rectangular cell containing 60 carbon atoms. > But something has puzzled me greatly. There is always a little energy gap > (~0.2 eV) in the DOS, which contracts with the fact that graphene is zero > gap semiconductor. Although I have change many parameters. This problem has > not been solved. Here I give the input file and I will be greatly > appreciated if you can give me some suggestions. > For scf.in > &CONTROL > title = 'graphene layer' , > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = './tmp' , > pseudo_dir = '~pseudo' , > prefix = 'graphene' , > / > &SYSTEM > ibrav = 8 , > a = 12.31 , b = 12.79312342 , c = 12.000 , > nat = 60 , > ntyp = 1 , > occupations = 'smearing' , > tot_charge = 0.0, > degauss = 0.02 , > smearing = 'mp' , > nspin = 2 , > starting_magnetization(1) = 0.5 , > ecutwfc = 30.0 , > ecutrho = 300.0 , > / > &ELECTRONS > conv_thr = 1.0d-8 , > mixing_mode = 'local-TF' , > mixing_beta = 0.7 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > C 12.0107 C.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > C 0.0000000 0.0000000 0.50000000 > C 0.10000000 5.55555671E-02 0.50000000 > C 0.10000000 0.16666667 0.50000000 > C 0.0000000 0.22222224 0.50000000 > C 0.0000000 0.33333334 0.50000000 > C 0.10000000 0.38888890 0.50000000 > C 0.10000000 0.50000000 0.50000000 > C 0.0000000 0.55555558 0.50000000 > C 0.0000000 0.66666669 0.50000000 > C 0.10000000 0.72222227 0.50000000 > C 0.10000000 0.83333337 0.50000000 > C 0.0000000 0.88888896 0.50000000 > C 0.20000000 0.0000000 0.50000000 > C 0.30000001 5.55555671E-02 0.50000000 > C 0.30000001 0.16666667 0.50000000 > C 0.20000000 0.22222224 0.50000000 > C 0.20000000 0.33333334 0.50000000 > C 0.30000001 0.38888890 0.50000000 > C 0.30000001 0.50000000 0.50000000 > C 0.20000000 0.55555558 0.50000000 > C 0.20000000 0.66666669 0.50000000 > C 0.30000001 0.72222227 0.50000000 > C 0.30000001 0.83333337 0.50000000 > C 0.20000000 0.88888896 0.50000000 > C 0.40000001 0.0000000 0.50000000 > C 0.50000000 5.55555671E-02 0.50000000 > C 0.50000000 0.16666667 0.50000000 > C 0.40000001 0.22222224 0.50000000 > C 0.40000001 0.33333334 0.50000000 > C 0.50000000 0.38888890 0.50000000 > C 0.50000000 0.50000000 0.50000000 > C 0.40000001 0.55555558 0.50000000 > C 0.40000001 0.66666669 0.50000000 > C 0.50000000 0.72222227 0.50000000 > C 0.50000000 0.83333337 0.50000000 > C 0.40000001 0.88888896 0.50000000 > C 0.60000002 0.0000000 0.50000000 > C 0.70000005 5.55555671E-02 0.50000000 > C 0.70000005 0.16666667 0.50000000 > C 0.60000002 0.22222224 0.50000000 > C 0.60000002 0.33333334 0.50000000 > C 0.70000005 0.38888890 0.50000000 > C 0.70000005 0.50000000 0.50000000 > C 0.60000002 0.55555558 0.50000000 > C 0.60000002 0.66666669 0.50000000 > C 0.70000005 0.72222227 0.50000000 > C 0.70000005 0.83333337 0.50000000 > C 0.60000002 0.88888896 0.50000000 > C 0.80000001 0.0000000 0.50000000 > C 0.90000004 5.55555671E-02 0.50000000 > C 0.90000004 0.16666667 0.50000000 > C 0.80000001 0.22222224 0.50000000 > C 0.80000001 0.33333334 0.50000000 > C 0.90000004 0.38888890 0.50000000 > C 0.90000004 0.50000000 0.50000000 > C 0.80000001 0.55555558 0.50000000 > C 0.80000001 0.66666669 0.50000000 > C 0.90000004 0.72222227 0.50000000 > C 0.90000004 0.83333337 0.50000000 > C 0.80000001 0.88888896 0.50000000 > K_POINTS automatic > 8 8 1 0 0 0 > For nscf.in > &CONTROL > title = 'graphene layer' , > calculation = 'nscf' , > restart_mode = 'from_scratch' , > outdir = './tmp' , > pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' , > prefix = 'graphene' , > / > &SYSTEM > ibrav = 8 , > a = 12.31 , b = 12.79312342 , c = 12.000 , > nat = 60 , > ntyp = 1 , > occupations = 'tetrahedra' , > tot_charge = 0.0, > nspin = 2 , > starting_magnetization(1) = 0.5 , > ecutwfc = 30.0 , > ecutrho = 300.0 , > / > &ELECTRONS > conv_thr = 1.0d-8 , > mixing_mode = 'local-TF' , > mixing_beta = 0.7 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > C 12.0107 C.pbe-rrkjus.UPF > For dos.in > &inputpp > prefix = 'graphene' , > outdir = './tmp' , > Emin = -4.0 , > Emax = 4.0 , > DeltaE = 0.01 , > fildos = graphene.dos , > / > The accessory is the DOS I have got. > I am sorry for such a long file. I hope that you can give some > suggestions. > ====================================================================== > Tengfei Cao, Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > > ====================================================================== > > > > > > > 93,2 ?? > 1,2 ?? > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120521/42f4374c/attachment.htm
