mirror of https://gitlab.com/QEF/q-e.git
121 lines
4.2 KiB
Plaintext
121 lines
4.2 KiB
Plaintext
&control
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calculation='bands'
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restart_mode='from_scratch',
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prefix='ni',
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pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
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outdir='/home/pietro/espresso-svn/tempdir/'
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/
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&system
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ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin = 2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing', smearing='mv', degauss=0.02
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS
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Ni 0.0 0.0 0.0
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K_POINTS
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97
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1.000000000 0.000000000 0.000000000 1
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0.975000000 0.000000000 0.000000000 2
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0.950000000 0.000000000 0.000000000 3
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0.925000000 0.000000000 0.000000000 4
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0.900000000 0.000000000 0.000000000 5
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0.875000000 0.000000000 0.000000000 6
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0.850000000 0.000000000 0.000000000 7
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0.825000000 0.000000000 0.000000000 8
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0.800000000 0.000000000 0.000000000 9
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0.775000000 0.000000000 0.000000000 10
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0.750000000 0.000000000 0.000000000 11
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0.725000000 0.000000000 0.000000000 12
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0.700000000 0.000000000 0.000000000 13
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0.675000000 0.000000000 0.000000000 14
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0.650000000 0.000000000 0.000000000 15
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0.625000000 0.000000000 0.000000000 16
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0.600000000 0.000000000 0.000000000 17
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0.575000000 0.000000000 0.000000000 18
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0.550000000 0.000000000 0.000000000 19
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0.525000000 0.000000000 0.000000000 20
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0.500000000 0.000000000 0.000000000 21
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0.475000000 0.000000000 0.000000000 22
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0.450000000 0.000000000 0.000000000 23
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0.425000000 0.000000000 0.000000000 24
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0.400000000 0.000000000 0.000000000 25
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0.375000000 0.000000000 0.000000000 26
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0.350000000 0.000000000 0.000000000 27
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0.325000000 0.000000000 0.000000000 28
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0.300000000 0.000000000 0.000000000 29
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0.275000000 0.000000000 0.000000000 30
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0.250000000 0.000000000 0.000000000 31
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0.225000000 0.000000000 0.000000000 32
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0.200000000 0.000000000 0.000000000 33
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0.175000000 0.000000000 0.000000000 34
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0.150000000 0.000000000 0.000000000 35
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0.125000000 0.000000000 0.000000000 36
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0.100000000 0.000000000 0.000000000 37
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0.075000000 0.000000000 0.000000000 38
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0.050000000 0.000000000 0.000000000 39
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0.025000000 0.000000000 0.000000000 40
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0.000000000 0.000000000 0.000000000 41
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0.017857142 0.017857142 0.000000000 42
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0.035714285 0.035714285 0.000000000 43
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0.053571428 0.053571428 0.000000000 44
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0.071428571 0.071428571 0.000000000 45
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0.089285714 0.089285714 0.000000000 46
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0.107142857 0.107142857 0.000000000 47
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0.125000000 0.125000000 0.000000000 48
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0.142857142 0.142857142 0.000000000 49
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0.160714285 0.160714285 0.000000000 50
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0.178571428 0.178571428 0.000000000 51
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0.196428571 0.196428571 0.000000000 52
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0.214285714 0.214285714 0.000000000 53
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0.232142857 0.232142857 0.000000000 54
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0.250000000 0.250000000 0.000000000 55
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0.267857142 0.267857142 0.000000000 56
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0.285714285 0.285714285 0.000000000 57
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0.303571428 0.303571428 0.000000000 58
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0.321428571 0.321428571 0.000000000 59
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0.339285714 0.339285714 0.000000000 60
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0.357142857 0.357142857 0.000000000 61
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0.375000000 0.375000000 0.000000000 62
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0.392857142 0.392857142 0.000000000 63
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0.410714285 0.410714285 0.000000000 64
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0.428571428 0.428571428 0.000000000 65
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0.446428571 0.446428571 0.000000000 66
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0.464285714 0.464285714 0.000000000 67
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0.482142857 0.482142857 0.000000000 68
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0.500000000 0.500000000 0.000000000 69
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0.517857142 0.517857142 0.000000000 70
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0.535714285 0.535714285 0.000000000 71
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0.553571428 0.553571428 0.000000000 72
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0.571428571 0.571428571 0.000000000 73
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0.589285714 0.589285714 0.000000000 74
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0.607142857 0.607142857 0.000000000 75
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0.625000000 0.625000000 0.000000000 76
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0.642857142 0.642857142 0.000000000 77
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0.660714285 0.660714285 0.000000000 78
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0.678571428 0.678571428 0.000000000 79
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0.696428571 0.696428571 0.000000000 80
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0.714285714 0.714285714 0.000000000 81
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0.732142857 0.732142857 0.000000000 82
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0.750000000 0.750000000 0.000000000 83
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0.767857142 0.767857142 0.000000000 84
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0.785714285 0.785714285 0.000000000 85
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0.803571428 0.803571428 0.000000000 86
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0.821428571 0.821428571 0.000000000 87
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0.839285714 0.839285714 0.000000000 88
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0.857142857 0.857142857 0.000000000 89
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0.875000000 0.875000000 0.000000000 90
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0.892857142 0.892857142 0.000000000 91
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0.910714285 0.910714285 0.000000000 92
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0.928571428 0.928571428 0.000000000 93
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0.946428571 0.946428571 0.000000000 94
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0.964285714 0.964285714 0.000000000 95
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0.982142857 0.982142857 0.000000000 96
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1.000000000 1.000000000 0.000000000 97
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