[Pw_forum] Band Structure of Graphite
Phillip Nyawere
pnyawere at gmail.com
Thu Aug 19 14:43:09 CEST 2010
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.
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