You have not asked any question. Could you please ask the question. On Thu, Aug 19, 2010 at 2:19 PM, Masoud Nahali <masoudnahali at live.com>wrote:
> Dear Quantum Espresso Users > > I take a wrong band from the input which is placed below. > I have selected 4 essential points in the K_POINTS {crystal} section, which > are P (0.33333,0.33333,0.0) , Q(0.0,0.5,0.0) , Gamma (0.0,0.0,0.0) , and > again > P (0.33333,0.33333,0.0) to plot the band-structure and compare it with > PRB,4,8,2441,1971. The distance between every two essential points is > divided to 50 parts > I would appreciate your help. > > 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} > 151 > 0.333330 0.333330 0.000000 1 > 0.326663 0.326663 0.000000 2 > 0.319997 0.319997 0.000000 3 > 0.313330 0.313330 0.000000 4 > 0.306664 0.306664 0.000000 5 > 0.299997 0.299997 0.000000 6 > 0.293330 0.293330 0.000000 7 > 0.286664 0.286664 0.000000 8 > 0.279997 0.279997 0.000000 9 > 0.273331 0.273331 0.000000 10 > 0.266664 0.266664 0.000000 11 > 0.259997 0.259997 0.000000 12 > 0.253331 0.253331 0.000000 13 > 0.246664 0.246664 0.000000 14 > 0.239998 0.239998 0.000000 15 > 0.233331 0.233331 0.000000 16 > 0.226664 0.226664 0.000000 17 > 0.219998 0.219998 0.000000 18 > 0.213331 0.213331 0.000000 19 > 0.206665 0.206665 0.000000 20 > 0.199998 0.199998 0.000000 21 > 0.193331 0.193331 0.000000 22 > 0.186665 0.186665 0.000000 23 > 0.179998 0.179998 0.000000 24 > 0.173332 0.173332 0.000000 25 > 0.166665 0.166665 0.000000 26 > 0.159998 0.159998 0.000000 27 > 0.153332 0.153332 0.000000 28 > 0.146665 0.146665 0.000000 29 > 0.139999 0.139999 0.000000 30 > 0.133332 0.133332 0.000000 31 > 0.126665 0.126665 0.000000 32 > 0.119999 0.119999 0.000000 33 > 0.113332 0.113332 0.000000 34 > 0.106666 0.106666 0.000000 35 > 0.099999 0.099999 0.000000 36 > 0.093332 0.093332 0.000000 37 > 0.086666 0.086666 0.000000 38 > 0.079999 0.079999 0.000000 39 > 0.073333 0.073333 0.000000 40 > 0.066666 0.066666 0.000000 41 > 0.059999 0.059999 0.000000 42 > 0.053333 0.053333 0.000000 43 > 0.046666 0.046666 0.000000 44 > 0.040000 0.040000 0.000000 45 > 0.033333 0.033333 0.000000 46 > 0.026666 0.026666 0.000000 47 > 0.020000 0.020000 0.000000 48 > 0.013333 0.013333 0.000000 49 > 0.006667 0.006667 0.000000 50 > 0.000000 0.000000 0.000000 51 > 0.000000 0.010000 0.000000 52 > 0.000000 0.020000 0.000000 53 > 0.000000 0.030000 0.000000 54 > 0.000000 0.040000 0.000000 55 > 0.000000 0.050000 0.000000 56 > 0.000000 0.060000 0.000000 57 > 0.000000 0.070000 0.000000 58 > 0.000000 0.080000 0.000000 59 > 0.000000 0.090000 0.000000 60 > 0.000000 0.100000 0.000000 61 > 0.000000 0.110000 0.000000 62 > 0.000000 0.120000 0.000000 63 > 0.000000 0.130000 0.000000 64 > 0.000000 0.140000 0.000000 65 > 0.000000 0.150000 0.000000 66 > 0.000000 0.160000 0.000000 67 > 0.000000 0.170000 0.000000 68 > 0.000000 0.180000 0.000000 69 > 0.000000 0.190000 0.000000 70 > 0.000000 0.200000 0.000000 71 > 0.000000 0.210000 0.000000 72 > 0.000000 0.220000 0.000000 73 > 0.000000 0.230000 0.000000 74 > 0.000000 0.240000 0.000000 75 > 0.000000 0.250000 0.000000 76 > 0.000000 0.260000 0.000000 77 > 0.000000 0.270000 0.000000 78 > 0.000000 0.280000 0.000000 79 > 0.000000 0.290000 0.000000 80 > 0.000000 0.300000 0.000000 81 > 0.000000 0.310000 0.000000 82 > 0.000000 0.320000 0.000000 83 > 0.000000 0.330000 0.000000 84 > 0.000000 0.340000 0.000000 85 > 0.000000 0.350000 0.000000 86 > 0.000000 0.360000 0.000000 87 > 0.000000 0.370000 0.000000 88 > 0.000000 0.380000 0.000000 89 > 0.000000 0.390000 0.000000 90 > 0.000000 0.400000 0.000000 91 > 0.000000 0.410000 0.000000 92 > 0.000000 0.420000 0.000000 93 > 0.000000 0.430000 0.000000 94 > 0.000000 0.440000 0.000000 95 > 0.000000 0.450000 0.000000 96 > 0.000000 0.460000 0.000000 97 > 0.000000 0.470000 0.000000 98 > 0.000000 0.480000 0.000000 99 > 0.000000 0.490000 0.000000 100 > 0.000000 0.500000 0.000000 101 > 0.006667 0.496667 0.000000 102 > 0.013333 0.493333 0.000000 103 > 0.020000 0.490000 0.000000 104 > 0.026666 0.486666 0.000000 105 > 0.033333 0.483333 0.000000 106 > 0.040000 0.480000 0.000000 107 > 0.046666 0.476666 0.000000 108 > 0.053333 0.473333 0.000000 109 > 0.059999 0.469999 0.000000 110 > 0.066666 0.466666 0.000000 111 > 0.073333 0.463333 0.000000 112 > 0.079999 0.459999 0.000000 113 > 0.086666 0.456666 0.000000 114 > 0.093332 0.453332 0.000000 115 > 0.099999 0.449999 0.000000 116 > 0.106666 0.446666 0.000000 117 > 0.113332 0.443332 0.000000 118 > 0.119999 0.439999 0.000000 119 > 0.126665 0.436665 0.000000 120 > 0.133332 0.433332 0.000000 121 > 0.139999 0.429999 0.000000 122 > 0.146665 0.426665 0.000000 123 > 0.153332 0.423332 0.000000 124 > 0.159998 0.419998 0.000000 125 > 0.166665 0.416665 0.000000 126 > 0.173332 0.413332 0.000000 127 > 0.179998 0.409998 0.000000 128 > 0.186665 0.406665 0.000000 129 > 0.193331 0.403331 0.000000 130 > 0.199998 0.399998 0.000000 131 > 0.206665 0.396665 0.000000 132 > 0.213331 0.393331 0.000000 133 > 0.219998 0.389998 0.000000 134 > 0.226664 0.386664 0.000000 135 > 0.233331 0.383331 0.000000 136 > 0.239998 0.379998 0.000000 137 > 0.246664 0.376664 0.000000 138 > 0.253331 0.373331 0.000000 139 > 0.259997 0.369997 0.000000 140 > 0.266664 0.366664 0.000000 141 > 0.273331 0.363331 0.000000 142 > 0.279997 0.359997 0.000000 143 > 0.286664 0.356664 0.000000 144 > 0.293330 0.353330 0.000000 145 > 0.299997 0.349997 0.000000 146 > 0.306664 0.346664 0.000000 147 > 0.313330 0.343330 0.000000 148 > 0.319997 0.339997 0.000000 149 > 0.326663 0.336663 0.000000 150 > 0.333330 0.333330 0.000000 151 > > 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 > > Many Thanks > Masoud Nahali > SUT > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/013846dc/attachment.htm