Dear QE Users
I was trying to calculate the band structure of graphite. In my previous e-mail to forum I had a mistake in selecting the proper k-points in the Brillouin zone and so I got a wrong band. The correct trajectory is : K ? gamma ? M ? K ? H ? A ? L ? H By this selection I calculated band structure of graphite again. It seems correct but there are some things like *noises* in some regions of the band structure especially in M ? K . I tried many times but I could not solve this problem and get rid of such noises. I have compared the results with PRB, 55, 17, 1997, 11202. I would appreciate your help and thank you in advance. *The PS of my calculated band structure is in the link below:* http://www.4shared.com/file/U08vHchJ/grbands.html *Band input:* &CONTROL calculation = "bands", pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", prefix='bulk' / &SYSTEM ibrav = 4, a = 2.457917036, b = 2.457917036, c = 6.302440996, cosab = -0.5, cosac = 1.0, cosbc = 1.0, nat = 4, ntyp = 1, ecutwfc = 40.D0, ecutrho = 480.D0, occupations = 'smearing' smearing ='mp', degauss = 0.03, nspin = 2, starting_magnetization(1)= 0.01, london=.true., / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 0.000000000 0.000000000 0.000000000 C 0.000000000 1.419079061 0.000000000 C 0.000000000 0.000000000 3.151220498 C 1.228958518 0.709539531 3.151220498 K_POINTS {crystal} 141 0.333330 0.333330 0.000000 1.000000 0.316664 0.316664 0.000000 1.000000 0.299997 0.299997 0.000000 1.000000 0.283331 0.283331 0.000000 1.000000 0.266664 0.266664 0.000000 1.000000 0.249998 0.249998 0.000000 1.000000 0.233331 0.233331 0.000000 1.000000 0.216665 0.216665 0.000000 1.000000 0.199998 0.199998 0.000000 1.000000 0.183332 0.183332 0.000000 1.000000 0.166665 0.166665 0.000000 1.000000 0.149999 0.149999 0.000000 1.000000 0.133332 0.133332 0.000000 1.000000 0.116666 0.116666 0.000000 1.000000 0.099999 0.099999 0.000000 1.000000 0.083332 0.083332 0.000000 1.000000 0.066666 0.066666 0.000000 1.000000 0.049999 0.049999 0.000000 1.000000 0.033333 0.033333 0.000000 1.000000 0.016666 0.016666 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.025000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.075000 0.000000 0.000000 1.000000 0.100000 0.000000 0.000000 1.000000 0.125000 0.000000 0.000000 1.000000 0.150000 0.000000 0.000000 1.000000 0.175000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 1.000000 0.225000 0.000000 0.000000 1.000000 0.250000 0.000000 0.000000 1.000000 0.275000 0.000000 0.000000 1.000000 0.300000 0.000000 0.000000 1.000000 0.325000 0.000000 0.000000 1.000000 0.350000 0.000000 0.000000 1.000000 0.375000 0.000000 0.000000 1.000000 0.400000 0.000000 0.000000 1.000000 0.425000 0.000000 0.000000 1.000000 0.450000 0.000000 0.000000 1.000000 0.475000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.491667 0.016667 0.000000 1.000000 0.483333 0.033333 0.000000 1.000000 0.475000 0.050000 0.000000 1.000000 0.466666 0.066666 0.000000 1.000000 0.458333 0.083333 0.000000 1.000000 0.449999 0.099999 0.000000 1.000000 0.441666 0.116666 0.000000 1.000000 0.433332 0.133332 0.000000 1.000000 0.424999 0.149999 0.000000 1.000000 0.416665 0.166665 0.000000 1.000000 0.408332 0.183332 0.000000 1.000000 0.399998 0.199998 0.000000 1.000000 0.391665 0.216665 0.000000 1.000000 0.383331 0.233331 0.000000 1.000000 0.374998 0.249998 0.000000 1.000000 0.366664 0.266664 0.000000 1.000000 0.358331 0.283331 0.000000 1.000000 0.349997 0.299997 0.000000 1.000000 0.341664 0.316664 0.000000 1.000000 0.333330 0.333330 0.000000 1.000000 0.333330 0.333330 0.025000 1.000000 0.333330 0.333330 0.050000 1.000000 0.333330 0.333330 0.075000 1.000000 0.333330 0.333330 0.100000 1.000000 0.333330 0.333330 0.125000 1.000000 0.333330 0.333330 0.150000 1.000000 0.333330 0.333330 0.175000 1.000000 0.333330 0.333330 0.200000 1.000000 0.333330 0.333330 0.225000 1.000000 0.333330 0.333330 0.250000 1.000000 0.333330 0.333330 0.275000 1.000000 0.333330 0.333330 0.300000 1.000000 0.333330 0.333330 0.325000 1.000000 0.333330 0.333330 0.350000 1.000000 0.333330 0.333330 0.375000 1.000000 0.333330 0.333330 0.400000 1.000000 0.333330 0.333330 0.425000 1.000000 0.333330 0.333330 0.450000 1.000000 0.333330 0.333330 0.475000 1.000000 0.333330 0.333330 0.500000 1.000000 0.316664 0.316664 0.500000 1.000000 0.299997 0.299997 0.500000 1.000000 0.283331 0.283331 0.500000 1.000000 0.266664 0.266664 0.500000 1.000000 0.249998 0.249998 0.500000 1.000000 0.233331 0.233331 0.500000 1.000000 0.216665 0.216665 0.500000 1.000000 0.199998 0.199998 0.500000 1.000000 0.183332 0.183332 0.500000 1.000000 0.166665 0.166665 0.500000 1.000000 0.149999 0.149999 0.500000 1.000000 0.133332 0.133332 0.500000 1.000000 0.116666 0.116666 0.500000 1.000000 0.099999 0.099999 0.500000 1.000000 0.083332 0.083332 0.500000 1.000000 0.066666 0.066666 0.500000 1.000000 0.049999 0.049999 0.500000 1.000000 0.033333 0.033333 0.500000 1.000000 0.016666 0.016666 0.500000 1.000000 0.000000 0.000000 0.500000 1.000000 0.025000 0.000000 0.500000 1.000000 0.050000 0.000000 0.500000 1.000000 0.075000 0.000000 0.500000 1.000000 0.100000 0.000000 0.500000 1.000000 0.125000 0.000000 0.500000 1.000000 0.150000 0.000000 0.500000 1.000000 0.175000 0.000000 0.500000 1.000000 0.200000 0.000000 0.500000 1.000000 0.225000 0.000000 0.500000 1.000000 0.250000 0.000000 0.500000 1.000000 0.275000 0.000000 0.500000 1.000000 0.300000 0.000000 0.500000 1.000000 0.325000 0.000000 0.500000 1.000000 0.350000 0.000000 0.500000 1.000000 0.375000 0.000000 0.500000 1.000000 0.400000 0.000000 0.500000 1.000000 0.425000 0.000000 0.500000 1.000000 0.450000 0.000000 0.500000 1.000000 0.475000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.491667 0.016667 0.500000 1.000000 0.483333 0.033333 0.500000 1.000000 0.475000 0.050000 0.500000 1.000000 0.466666 0.066666 0.500000 1.000000 0.458333 0.083333 0.500000 1.000000 0.449999 0.099999 0.500000 1.000000 0.441666 0.116666 0.500000 1.000000 0.433332 0.133332 0.500000 1.000000 0.424999 0.149999 0.500000 1.000000 0.416665 0.166665 0.500000 1.000000 0.408332 0.183332 0.500000 1.000000 0.399998 0.199998 0.500000 1.000000 0.391665 0.216665 0.500000 1.000000 0.383331 0.233331 0.500000 1.000000 0.374998 0.249998 0.500000 1.000000 0.366664 0.266664 0.500000 1.000000 0.358331 0.283331 0.500000 1.000000 0.349997 0.299997 0.500000 1.000000 0.341664 0.316664 0.500000 1.000000 0.333330 0.333330 0.500000 1.000000 *SCF input:* &CONTROL calculation = "scf", pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", prefix='bulk' / &SYSTEM ibrav = 4, a = 2.457917036, b = 2.457917036, c = 6.302440996, cosab = -0.5, cosac = 1.0, cosbc = 1.0, nat = 4, ntyp = 1, ecutwfc = 40.D0, ecutrho = 480.D0, occupations = 'smearing' smearing ='mp', degauss = 0.03, nspin = 2, starting_magnetization(1)= 0.01, london=.true., / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 0.000000000 0.000000000 0.000000000 C 0.000000000 1.419079061 0.000000000 C 0.000000000 0.000000000 3.151220498 C 1.228958518 0.709539531 3.151220498 K_POINTS {automatic} 10 10 5 1 1 1 Truly Yours Masoud Nahali SUT -------------- next part -------------- An HTML attachment was scrubbed... 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