vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 04 13
12:19:51
optical spectra SiO2 (72 atoms) new-2 from job 1696_anneal job 1698_quench
0
Normal
Very Fast (RMM-DIIS)
F
1
2
1
200
2
2
0.00000010
-0.02000000
800
3
1
400.00000000
0.77000000
Auto
-5
1
F
F
1
0.00000000 1.78336000 1.78336000
1.78336000 0.00000000 1.78336000
1.78336000 1.78336000 0.00000000
11.34349959
-0.28036964 0.28036964 0.28036964
0.28036964 -0.28036964 0.28036964
0.28036964 0.28036964 -0.28036964
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
1
2
16 16 16
0.00000000 0.00000000 0.00000000
0.06250000 0.00000000 0.00000000
0.00000000 0.06250000 0.00000000
0.00000000 0.00000000 0.06250000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.06250000 0.00000000 0.00000000
0.12500000 0.00000000 0.00000000
0.18750000 0.00000000 0.00000000
0.25000000 0.00000000 0.00000000
0.31250000 0.00000000 0.00000000
0.37500000 0.00000000 0.00000000
0.43750000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.06250000 0.06250000 0.00000000
0.12500000 0.06250000 0.00000000
0.18750000 0.06250000 0.00000000
0.25000000 0.06250000 0.00000000
0.31250000 0.06250000 0.00000000
0.37500000 0.06250000 0.00000000
0.43750000 0.06250000 0.00000000
0.50000000 0.06250000 0.00000000
-0.43750000 0.06250000 0.00000000
-0.37500000 0.06250000 0.00000000
-0.31250000 0.06250000 0.00000000
-0.25000000 0.06250000 0.00000000
-0.18750000 0.06250000 0.00000000
-0.12500000 0.06250000 0.00000000
-0.06250000 0.06250000 0.00000000
0.12500000 0.12500000 0.00000000
0.18750000 0.12500000 0.00000000
0.25000000 0.12500000 0.00000000
0.31250000 0.12500000 0.00000000
0.37500000 0.12500000 0.00000000
0.43750000 0.12500000 0.00000000
0.50000000 0.12500000 0.00000000
-0.43750000 0.12500000 0.00000000
-0.37500000 0.12500000 0.00000000
-0.31250000 0.12500000 0.00000000
-0.25000000 0.12500000 0.00000000
-0.18750000 0.12500000 0.00000000
-0.12500000 0.12500000 0.00000000
0.18750000 0.18750000 0.00000000
0.25000000 0.18750000 0.00000000
0.31250000 0.18750000 0.00000000
0.37500000 0.18750000 0.00000000
0.43750000 0.18750000 0.00000000
0.50000000 0.18750000 0.00000000
-0.43750000 0.18750000 0.00000000
-0.37500000 0.18750000 0.00000000
-0.31250000 0.18750000 0.00000000
-0.25000000 0.18750000 0.00000000
-0.18750000 0.18750000 0.00000000
0.25000000 0.25000000 0.00000000
0.31250000 0.25000000 0.00000000
0.37500000 0.25000000 0.00000000
0.43750000 0.25000000 0.00000000
0.50000000 0.25000000 0.00000000
-0.43750000 0.25000000 0.00000000
-0.37500000 0.25000000 0.00000000
-0.31250000 0.25000000 0.00000000
-0.25000000 0.25000000 0.00000000
0.31250000 0.31250000 0.00000000
0.37500000 0.31250000 0.00000000
0.43750000 0.31250000 0.00000000
0.50000000 0.31250000 0.00000000
-0.43750000 0.31250000 0.00000000
-0.37500000 0.31250000 0.00000000
-0.31250000 0.31250000 0.00000000
0.37500000 0.37500000 0.00000000
0.43750000 0.37500000 0.00000000
0.50000000 0.37500000 0.00000000
-0.43750000 0.37500000 0.00000000
-0.37500000 0.37500000 0.00000000
0.43750000 0.43750000 0.00000000
0.50000000 0.43750000 0.00000000
-0.43750000 0.43750000 0.00000000
0.50000000 0.50000000 0.00000000
0.18750000 0.12500000 0.06250000
0.25000000 0.12500000 0.06250000
0.31250000 0.12500000 0.06250000
0.37500000 0.12500000 0.06250000
0.43750000 0.12500000 0.06250000
0.50000000 0.12500000 0.06250000
-0.43750000 0.12500000 0.06250000
0.25000000 0.18750000 0.06250000
0.31250000 0.18750000 0.06250000
0.37500000 0.18750000 0.06250000
0.43750000 0.18750000 0.06250000
0.50000000 0.18750000 0.06250000
-0.43750000 0.18750000 0.06250000
-0.37500000 0.18750000 0.06250000
-0.31250000 0.18750000 0.06250000
-0.25000000 0.18750000 0.06250000
-0.18750000 0.18750000 0.06250000
-0.12500000 0.18750000 0.06250000
0.31250000 0.25000000 0.06250000
0.37500000 0.25000000 0.06250000
0.43750000 0.25000000 0.06250000
0.50000000 0.25000000 0.06250000
-0.43750000 0.25000000 0.06250000
-0.37500000 0.25000000 0.06250000
-0.31250000 0.25000000 0.06250000
-0.25000000 0.25000000 0.06250000
-0.18750000 0.25000000 0.06250000
0.37500000 0.31250000 0.06250000
0.43750000 0.31250000 0.06250000
0.50000000 0.31250000 0.06250000
-0.43750000 0.31250000 0.06250000
-0.37500000 0.31250000 0.06250000
-0.31250000 0.31250000 0.06250000
-0.25000000 0.31250000 0.06250000
0.43750000 0.37500000 0.06250000
0.50000000 0.37500000 0.06250000
-0.43750000 0.37500000 0.06250000
-0.37500000 0.37500000 0.06250000
-0.31250000 0.37500000 0.06250000
0.50000000 0.43750000 0.06250000
-0.43750000 0.43750000 0.06250000
-0.37500000 0.43750000 0.06250000
-0.43750000 0.50000000 0.06250000
0.37500000 0.25000000 0.12500000
0.43750000 0.25000000 0.12500000
0.50000000 0.25000000 0.12500000
-0.43750000 0.25000000 0.12500000
-0.37500000 0.25000000 0.12500000
0.43750000 0.31250000 0.12500000
0.50000000 0.31250000 0.12500000
-0.43750000 0.31250000 0.12500000
-0.37500000 0.31250000 0.12500000
-0.31250000 0.31250000 0.12500000
-0.25000000 0.31250000 0.12500000
-0.18750000 0.31250000 0.12500000
0.50000000 0.37500000 0.12500000
-0.43750000 0.37500000 0.12500000
-0.37500000 0.37500000 0.12500000
-0.31250000 0.37500000 0.12500000
-0.25000000 0.37500000 0.12500000
-0.43750000 0.43750000 0.12500000
-0.37500000 0.43750000 0.12500000
-0.31250000 0.43750000 0.12500000
-0.37500000 0.50000000 0.12500000
-0.43750000 0.37500000 0.18750000
-0.37500000 0.37500000 0.18750000
-0.31250000 0.37500000 0.18750000
-0.37500000 0.43750000 0.18750000
-0.31250000 0.43750000 0.18750000
-0.25000000 0.43750000 0.18750000
-0.31250000 0.50000000 0.18750000
-0.25000000 0.50000000 0.25000000
0.00024414
0.00195312
0.00195312
0.00195312
0.00195312
0.00195312
0.00195312
0.00195312
0.00097656
0.00146484
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00292969
0.00146484
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00292969
0.00146484
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00292969
0.00146484
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00292969
0.00146484
0.00585938
0.00585938
0.00585938
0.00585938
0.00585938
0.00292969
0.00146484
0.00585938
0.00585938
0.00585938
0.00292969
0.00146484
0.00585938
0.00292969
0.00073242
0.00585938
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.00585938
0.00292969
0.00585938
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.01171875
0.01171875
0.00585938
0.00585938
0.01171875
0.00585938
0.00292969
0.00585938
0.01171875
0.00585938
0.00585938
0.01171875
0.00585938
0.00292969
0.00146484
24 1 2 2 10
48 2 10 11 24
48 2 3 11 24
24 2 2 10 24
48 3 11 12 23
48 3 4 12 23
48 3 11 23 24
48 4 12 13 22
48 4 5 13 22
48 4 12 22 23
48 5 13 14 21
48 5 6 14 21
48 5 13 21 22
48 6 14 15 20
48 6 7 15 20
48 6 14 20 21
48 7 15 16 19
48 7 8 16 19
48 7 15 19 20
48 8 16 17 18
48 8 9 17 18
48 8 16 18 19
48 9 17 17 18
24 10 11 11 25
24 10 11 11 24
48 11 25 26 74
48 11 12 26 74
48 11 12 23 74
24 11 11 25 74
24 11 11 24 74
48 11 23 24 74
48 12 26 27 75
48 12 13 27 75
48 12 13 22 75
48 12 26 74 75
48 12 23 74 75
48 12 22 23 75
48 13 27 28 76
48 13 14 28 76
48 13 14 21 76
48 13 27 75 76
48 13 22 75 76
48 13 21 22 76
48 14 28 29 77
48 14 15 29 77
48 14 15 20 77
48 14 28 76 77
48 14 21 76 77
48 14 20 21 77
48 15 29 30 78
48 15 16 30 78
48 15 16 19 78
48 15 29 77 78
48 15 20 77 78
48 15 19 20 78
48 16 30 31 79
48 16 17 31 79
48 16 17 18 79
48 16 30 78 79
48 16 19 78 79
48 16 18 19 79
48 17 31 32 80
48 17 18 32 80
48 17 17 18 80
48 17 31 79 80
48 17 18 79 80
48 18 32 33 79
48 18 19 33 79
48 18 32 79 80
48 19 33 34 78
48 19 20 34 78
48 19 33 78 79
48 20 34 35 77
48 20 21 35 77
48 20 34 77 78
48 21 35 36 76
48 21 22 36 76
48 21 35 76 77
48 22 36 37 75
48 22 23 37 75
48 22 36 75 76
24 23 23 37 74
24 23 23 24 74
48 23 37 74 75
24 25 26 26 38
24 25 26 26 74
48 26 38 39 81
48 26 27 39 81
48 26 27 75 81
24 26 26 38 81
24 26 26 74 81
48 26 74 75 81
48 27 39 40 82
48 27 28 40 82
48 27 28 76 82
48 27 39 81 82
48 27 75 81 82
48 27 75 76 82
48 28 40 41 83
48 28 29 41 83
48 28 29 77 83
48 28 40 82 83
48 28 76 82 83
48 28 76 77 83
48 29 41 42 84
48 29 30 42 84
48 29 30 78 84
48 29 41 83 84
48 29 77 83 84
48 29 77 78 84
48 30 42 43 85
48 30 31 43 85
48 30 31 79 85
48 30 42 84 85
48 30 78 84 85
48 30 78 79 85
48 31 43 44 86
48 31 32 44 86
48 31 32 80 86
48 31 43 85 86
48 31 79 85 86
48 31 79 80 86
48 32 44 45 87
48 32 33 45 87
48 32 33 79 87
48 32 44 86 87
48 32 80 86 87
48 32 79 80 87
48 33 45 46 88
48 33 34 46 88
48 33 34 78 88
48 33 45 87 88
48 33 79 87 88
48 33 78 79 88
48 34 46 47 89
48 34 35 47 89
48 34 35 77 89
48 34 46 88 89
48 34 78 88 89
48 34 77 78 89
48 35 47 48 90
48 35 36 48 90
48 35 36 76 90
48 35 47 89 90
48 35 77 89 90
48 35 76 77 90
24 36 36 48 91
24 36 36 37 91
48 36 37 75 91
48 36 48 90 91
48 36 76 90 91
48 36 75 76 91
24 37 75 75 91
24 37 74 75 75
24 38 39 39 49
24 38 39 39 81
48 39 49 50 92
48 39 40 50 92
48 39 40 82 92
24 39 39 49 92
24 39 39 81 92
48 39 81 82 92
48 40 50 51 93
48 40 41 51 93
48 40 41 83 93
48 40 50 92 93
48 40 82 92 93
48 40 82 83 93
48 41 51 52 94
48 41 42 52 94
48 41 42 84 94
48 41 51 93 94
48 41 83 93 94
48 41 83 84 94
48 42 52 53 95
48 42 43 53 95
48 42 43 85 95
48 42 52 94 95
48 42 84 94 95
48 42 84 85 95
48 43 53 54 96
48 43 44 54 96
48 43 44 86 96
48 43 53 95 96
48 43 85 95 96
48 43 85 86 96
48 44 54 55 97
48 44 45 55 97
48 44 45 87 97
48 44 54 96 97
48 44 86 96 97
48 44 86 87 97
48 45 55 56 98
48 45 46 56 98
48 45 46 88 98
48 45 55 97 98
48 45 87 97 98
48 45 87 88 98
48 46 56 57 99
48 46 47 57 99
48 46 47 89 99
48 46 56 98 99
48 46 88 98 99
48 46 88 89 99
24 47 47 57 100
24 47 47 48 100
48 47 48 90 100
48 47 57 99 100
48 47 89 99 100
48 47 89 90 100
24 48 90 90 100
24 48 90 90 91
24 49 50 50 58
24 49 50 50 92
48 50 58 59 101
48 50 51 59 101
48 50 51 93 101
24 50 50 58 101
24 50 50 92 101
48 50 92 93 101
48 51 59 60 102
48 51 52 60 102
48 51 52 94 102
48 51 59 101 102
48 51 93 101 102
48 51 93 94 102
48 52 60 61 103
48 52 53 61 103
48 52 53 95 103
48 52 60 102 103
48 52 94 102 103
48 52 94 95 103
48 53 61 62 104
48 53 54 62 104
48 53 54 96 104
48 53 61 103 104
48 53 95 103 104
48 53 95 96 104
48 54 62 63 105
48 54 55 63 105
48 54 55 97 105
48 54 62 104 105
48 54 96 104 105
48 54 96 97 105
48 55 63 64 106
48 55 56 64 106
48 55 56 98 106
48 55 63 105 106
48 55 97 105 106
48 55 97 98 106
24 56 56 64 107
24 56 56 57 107
48 56 57 99 107
48 56 64 106 107
48 56 98 106 107
48 56 98 99 107
24 57 99 99 107
24 57 99 99 100
24 58 59 59 65
24 58 59 59 101
48 59 65 66 108
48 59 60 66 108
48 59 60 102 108
24 59 59 65 108
24 59 59 101 108
48 59 101 102 108
48 60 66 67 109
48 60 61 67 109
48 60 61 103 109
48 60 66 108 109
48 60 102 108 109
48 60 102 103 109
48 61 67 68 110
48 61 62 68 110
48 61 62 104 110
48 61 67 109 110
48 61 103 109 110
48 61 103 104 110
48 62 68 69 111
48 62 63 69 111
48 62 63 105 111
48 62 68 110 111
48 62 104 110 111
48 62 104 105 111
24 63 63 69 112
24 63 63 64 112
48 63 64 106 112
48 63 69 111 112
48 63 105 111 112
48 63 105 106 112
24 64 106 106 112
24 64 106 106 107
24 65 66 66 70
24 65 66 66 108
48 66 70 71 113
48 66 67 71 113
48 66 67 109 113
24 66 66 70 113
24 66 66 108 113
48 66 108 109 113
48 67 71 72 114
48 67 68 72 114
48 67 68 110 114
48 67 71 113 114
48 67 109 113 114
48 67 109 110 114
24 68 68 72 115
24 68 68 69 115
48 68 69 111 115
48 68 72 114 115
48 68 110 114 115
48 68 110 111 115
24 69 111 111 115
24 69 111 111 112
24 70 71 71 73
24 70 71 71 113
48 71 71 73 116
24 71 71 72 116
48 71 72 114 116
24 71 71 113 116
48 71 113 114 116
24 72 114 114 116
24 72 114 114 115
24 74 75 75 81
48 75 81 82 91
48 75 76 82 91
24 75 75 81 91
48 76 82 83 90
48 76 77 83 90
48 76 82 90 91
48 77 83 84 89
48 77 78 84 89
48 77 83 89 90
48 78 84 85 88
48 78 79 85 88
48 78 84 88 89
48 79 85 86 87
48 79 80 86 87
48 79 85 87 88
48 80 86 86 87
24 81 82 82 92
24 81 82 82 91
48 82 92 93 117
48 82 83 93 117
48 82 83 90 117
24 82 82 92 117
24 82 82 91 117
48 82 90 91 117
48 83 93 94 118
48 83 84 94 118
48 83 84 89 118
48 83 93 117 118
48 83 90 117 118
48 83 89 90 118
48 84 94 95 119
48 84 85 95 119
48 84 85 88 119
48 84 94 118 119
48 84 89 118 119
48 84 88 89 119
48 85 95 96 120
48 85 86 96 120
48 85 86 87 120
48 85 95 119 120
48 85 88 119 120
48 85 87 88 120
48 86 96 97 121
48 86 87 97 121
48 86 86 87 121
48 86 96 120 121
48 86 87 120 121
48 87 97 98 120
48 87 88 98 120
48 87 97 120 121
48 88 98 99 119
48 88 89 99 119
48 88 98 119 120
48 89 99 100 118
48 89 90 100 118
48 89 99 118 119
24 90 90 100 117
24 90 90 91 117
48 90 100 117 118
24 92 93 93 101
24 92 93 93 117
48 93 101 102 122
48 93 94 102 122
48 93 94 118 122
24 93 93 101 122
24 93 93 117 122
48 93 117 118 122
48 94 102 103 123
48 94 95 103 123
48 94 95 119 123
48 94 102 122 123
48 94 118 122 123
48 94 118 119 123
48 95 103 104 124
48 95 96 104 124
48 95 96 120 124
48 95 103 123 124
48 95 119 123 124
48 95 119 120 124
48 96 104 105 125
48 96 97 105 125
48 96 97 121 125
48 96 104 124 125
48 96 120 124 125
48 96 120 121 125
48 97 105 106 126
48 97 98 106 126
48 97 98 120 126
48 97 105 125 126
48 97 121 125 126
48 97 120 121 126
48 98 106 107 127
48 98 99 107 127
48 98 99 119 127
48 98 106 126 127
48 98 120 126 127
48 98 119 120 127
24 99 99 107 128
24 99 99 100 128
48 99 100 118 128
48 99 107 127 128
48 99 119 127 128
48 99 118 119 128
24 100 118 118 128
24 100 117 118 118
24 101 102 102 108
24 101 102 102 122
48 102 108 109 129
48 102 103 109 129
48 102 103 123 129
24 102 102 108 129
24 102 102 122 129
48 102 122 123 129
48 103 109 110 130
48 103 104 110 130
48 103 104 124 130
48 103 109 129 130
48 103 123 129 130
48 103 123 124 130
48 104 110 111 131
48 104 105 111 131
48 104 105 125 131
48 104 110 130 131
48 104 124 130 131
48 104 124 125 131
48 105 111 112 132
48 105 106 112 132
48 105 106 126 132
48 105 111 131 132
48 105 125 131 132
48 105 125 126 132
24 106 106 112 133
24 106 106 107 133
48 106 107 127 133
48 106 112 132 133
48 106 126 132 133
48 106 126 127 133
24 107 127 127 133
24 107 127 127 128
24 108 109 109 113
24 108 109 109 129
48 109 113 114 134
48 109 110 114 134
48 109 110 130 134
24 109 109 113 134
24 109 109 129 134
48 109 129 130 134
48 110 114 115 135
48 110 111 115 135
48 110 111 131 135
48 110 114 134 135
48 110 130 134 135
48 110 130 131 135
24 111 111 115 136
24 111 111 112 136
48 111 112 132 136
48 111 115 135 136
48 111 131 135 136
48 111 131 132 136
24 112 132 132 136
24 112 132 132 133
24 113 114 114 116
24 113 114 114 134
48 114 114 116 137
24 114 114 115 137
48 114 115 135 137
24 114 114 134 137
48 114 134 135 137
24 115 135 135 137
24 115 135 135 136
24 117 118 118 122
48 118 122 123 128
48 118 119 123 128
24 118 118 122 128
48 119 123 124 127
48 119 120 124 127
48 119 123 127 128
48 120 124 125 126
48 120 121 125 126
48 120 124 126 127
48 121 125 125 126
24 122 123 123 129
24 122 123 123 128
48 123 129 130 138
48 123 124 130 138
48 123 124 127 138
24 123 123 129 138
24 123 123 128 138
48 123 127 128 138
48 124 130 131 139
48 124 125 131 139
48 124 125 126 139
48 124 130 138 139
48 124 127 138 139
48 124 126 127 139
48 125 131 132 140
48 125 126 132 140
48 125 125 126 140
48 125 131 139 140
48 125 126 139 140
48 126 132 133 139
48 126 127 133 139
48 126 132 139 140
24 127 127 133 138
24 127 127 128 138
48 127 133 138 139
24 129 130 130 134
24 129 130 130 138
48 130 134 135 141
48 130 131 135 141
48 130 131 139 141
24 130 130 134 141
24 130 130 138 141
48 130 138 139 141
48 131 135 136 142
48 131 132 136 142
48 131 132 140 142
48 131 135 141 142
48 131 139 141 142
48 131 139 140 142
24 132 132 136 143
24 132 132 133 143
48 132 133 139 143
48 132 136 142 143
48 132 140 142 143
48 132 139 140 143
24 133 139 139 143
24 133 138 139 139
24 134 135 135 137
24 134 135 135 141
48 135 135 137 144
24 135 135 136 144
48 135 136 142 144
24 135 135 141 144
48 135 141 142 144
24 136 142 142 144
24 136 142 142 143
24 138 139 139 141
48 139 141 142 143
48 139 140 142 143
24 139 139 141 143
48 140 142 142 143
24 141 142 142 144
24 141 142 142 143
48 142 142 144 145
96 142 142 143 145
0.00004069
optical spectra SiO2 (72 atoms) new-2 f
F
normal
400.00000000
644.87300000
0.00000010
48
11
9
-1
-1
8.00000000
0
0
0
0
0.00000000
-5
0.20000000
0.50000000
T
T
T
-0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-12
2
400.00000000
T
F
0.00100000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
12
12
12
24
24
24
F
800
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
0.77000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000
0.00000000
1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
3.40304988
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
2
1
ion
element
atomtype
C 1
C 1
type
atomspertype
element
mass
valence
pseudopotential
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
0.00000000 1.78336000 1.78336000
1.78336000 0.00000000 1.78336000
1.78336000 1.78336000 0.00000000
11.34349959
-0.28036964 0.28036964 0.28036964
0.28036964 -0.28036964 0.28036964
0.28036964 0.28036964 -0.28036964
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000