[Pw_forum] Band Structure of Graphite
Masoud Nahali
masoudnahali at live.com
Thu Aug 19 23:24:59 CEST 2010
Dear Phillip and PWscf Users
As I said below, the calculated band structure for graphite is wrong and
I could not find the reason to solve the problem.
Would you please help me to find the correct band structure. The input
files are below. Many Thanks
> 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
>
>
> Best Wishes
Masoud Nahali
SUT
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