vasp
6.1.1
19Jun20 (build Jun 25 2020 02:42:34) complex parallel
Lin64
2022 01 18
19:38:44
Si60N80 F atom (VASP)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
2
1
400.00000000
0.75000000 1.11000000 0.72000000
Auto
1
0.20000000
1
F
F
4
Normal (blocked Davidson)
60
1
0.00001000
1
15.11700000 0.00000000 0.00000000
-3.77925000 6.54585301 0.00000000
0.00000000 0.00000000 29.42750000
2911.95882824
0.06615069 0.03819212 0.00000000
0.00000000 0.15276848 0.00000000
0.00000000 0.00000000 0.03398182
0.01480000 0.33020000 0.67159545
0.33490000 0.69940000 0.67159545
0.15030000 0.97040000 0.67159545
0.48520000 0.66980000 0.32840455
0.16510000 0.30060000 0.32840455
0.34970000 0.02960000 0.32840455
0.01480000 0.33020000 0.57354091
0.33490000 0.69940000 0.57354091
0.15030000 0.97040000 0.57354091
0.48520000 0.66980000 0.42645909
0.16510000 0.30060000 0.42645909
0.34970000 0.02960000 0.42645909
0.01480000 0.33020000 0.47548636
0.33490000 0.69940000 0.47548636
0.15030000 0.97040000 0.47548636
0.48520000 0.66980000 0.52451364
0.16510000 0.30060000 0.52451364
0.34970000 0.02960000 0.52451364
0.01480000 0.33020000 0.37743182
0.33490000 0.69940000 0.37743182
0.15030000 0.97040000 0.37743182
0.48520000 0.66980000 0.62256818
0.16510000 0.30060000 0.62256818
0.34970000 0.02960000 0.62256818
0.01480000 0.33020000 0.27937728
0.33490000 0.69940000 0.27937728
0.15030000 0.97040000 0.27937728
0.48520000 0.66980000 0.72062272
0.16510000 0.30060000 0.72062272
0.34970000 0.02960000 0.72062272
0.16666667 0.66666667 0.32840455
0.33333333 0.33333333 0.67159545
0.16666667 0.66666667 0.42645909
0.33333333 0.33333333 0.57354091
0.16666667 0.66666667 0.52451364
0.33333333 0.33333333 0.47548636
0.16666667 0.66666667 0.62256818
0.33333333 0.33333333 0.37743182
0.16666667 0.66666667 0.72062272
0.33333333 0.33333333 0.27937728
0.51480000 0.33020000 0.67159545
0.83490000 0.69940000 0.67159545
0.65030000 0.97040000 0.67159545
0.98520000 0.66980000 0.32840455
0.66510000 0.30060000 0.32840455
0.84970000 0.02960000 0.32840455
0.51480000 0.33020000 0.57354091
0.83490000 0.69940000 0.57354091
0.65030000 0.97040000 0.57354091
0.98520000 0.66980000 0.42645909
0.66510000 0.30060000 0.42645909
0.84970000 0.02960000 0.42645909
0.51480000 0.33020000 0.47548636
0.83490000 0.69940000 0.47548636
0.65030000 0.97040000 0.47548636
0.98520000 0.66980000 0.52451364
0.66510000 0.30060000 0.52451364
0.84970000 0.02960000 0.52451364
0.51480000 0.33020000 0.37743182
0.83490000 0.69940000 0.37743182
0.65030000 0.97040000 0.37743182
0.98520000 0.66980000 0.62256818
0.66510000 0.30060000 0.62256818
0.84970000 0.02960000 0.62256818
0.51480000 0.33020000 0.27937728
0.83490000 0.69940000 0.27937728
0.65030000 0.97040000 0.27937728
0.98520000 0.66980000 0.72062272
0.66510000 0.30060000 0.72062272
0.84970000 0.02960000 0.72062272
0.66666667 0.66666667 0.32840455
0.83333333 0.33333333 0.67159545
0.66666667 0.66666667 0.42645909
0.83333333 0.33333333 0.57354091
0.66666667 0.66666667 0.52451364
0.83333333 0.33333333 0.47548636
0.66666667 0.66666667 0.62256818
0.83333333 0.33333333 0.37743182
0.66666667 0.66666667 0.72062272
0.83333333 0.33333333 0.27937728
0.38375000 0.17390000 0.67159545
0.41305000 0.59360000 0.67159545
0.20320000 0.23250000 0.67159545
0.11625000 0.82610000 0.32840455
0.08695000 0.40640000 0.32840455
0.29680000 0.76750000 0.32840455
0.38375000 0.17390000 0.57354091
0.41305000 0.59360000 0.57354091
0.20320000 0.23250000 0.57354091
0.11625000 0.82610000 0.42645909
0.08695000 0.40640000 0.42645909
0.29680000 0.76750000 0.42645909
0.38375000 0.17390000 0.47548636
0.41305000 0.59360000 0.47548636
0.20320000 0.23250000 0.47548636
0.11625000 0.82610000 0.52451364
0.08695000 0.40640000 0.52451364
0.29680000 0.76750000 0.52451364
0.38375000 0.17390000 0.37743182
0.41305000 0.59360000 0.37743182
0.20320000 0.23250000 0.37743182
0.11625000 0.82610000 0.62256818
0.08695000 0.40640000 0.62256818
0.29680000 0.76750000 0.62256818
0.38375000 0.17390000 0.27937728
0.41305000 0.59360000 0.27937728
0.20320000 0.23250000 0.27937728
0.11625000 0.82610000 0.72062272
0.08695000 0.40640000 0.72062272
0.29680000 0.76750000 0.72062272
0.88375000 0.17390000 0.67159545
0.91305000 0.59360000 0.67159545
0.70320000 0.23250000 0.67159545
0.61625000 0.82610000 0.32840455
0.58695000 0.40640000 0.32840455
0.79680000 0.76750000 0.32840455
0.88375000 0.17390000 0.57354091
0.91305000 0.59360000 0.57354091
0.70320000 0.23250000 0.57354091
0.61625000 0.82610000 0.42645909
0.58695000 0.40640000 0.42645909
0.79680000 0.76750000 0.42645909
0.88375000 0.17390000 0.47548636
0.91305000 0.59360000 0.47548636
0.70320000 0.23250000 0.47548636
0.61625000 0.82610000 0.52451364
0.58695000 0.40640000 0.52451364
0.79680000 0.76750000 0.52451364
0.88375000 0.17390000 0.37743182
0.91305000 0.59360000 0.37743182
0.70320000 0.23250000 0.37743182
0.61625000 0.82610000 0.62256818
0.58695000 0.40640000 0.62256818
0.79680000 0.76750000 0.62256818
0.88375000 0.17390000 0.27937728
0.91305000 0.59360000 0.27937728
0.70320000 0.23250000 0.27937728
0.61625000 0.82610000 0.72062272
0.58695000 0.40640000 0.72062272
0.79680000 0.76750000 0.72062272
0.58916732 0.40124333 0.92865526
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
1 2 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000
0.50000000
Si60N80 F atom (VASP)
F
normal
400.00000000
627.11200000
0.00001000
38
11
396
-1
-1
647.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000001
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
80
40
144
160
80
288
F
100
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
16.00000000
2
0.00001000
0
0.75000000 1.11000000 0.72000000
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
4
4
-1
T
F
F
F
F
F
3
-1
F
14.00100000 28.08500000 18.99800000
0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 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
12.39131416
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
60
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
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
141
3
ion
element
atomtype
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
F 3
type
atomspertype
element
mass
valence
pseudopotential
80N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
60Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
15.11700000 0.00000000 0.00000000
-3.77925000 6.54585301 0.00000000
0.00000000 0.00000000 29.42750000
2911.95882824
0.06615069 0.03819212 0.00000000
0.00000000 0.15276848 0.00000000
0.00000000 0.00000000 0.03398182
0.01480000 0.33020000 0.67159545
0.33490000 0.69940000 0.67159545
0.15030000 0.97040000 0.67159545
0.48520000 0.66980000 0.32840455
0.16510000 0.30060000 0.32840455
0.34970000 0.02960000 0.32840455
0.01480000 0.33020000 0.57354091
0.33490000 0.69940000 0.57354091
0.15030000 0.97040000 0.57354091
0.48520000 0.66980000 0.42645909
0.16510000 0.30060000 0.42645909
0.34970000 0.02960000 0.42645909
0.01480000 0.33020000 0.47548636
0.33490000 0.69940000 0.47548636
0.15030000 0.97040000 0.47548636
0.48520000 0.66980000 0.52451364
0.16510000 0.30060000 0.52451364
0.34970000 0.02960000 0.52451364
0.01480000 0.33020000 0.37743182
0.33490000 0.69940000 0.37743182
0.15030000 0.97040000 0.37743182
0.48520000 0.66980000 0.62256818
0.16510000 0.30060000 0.62256818
0.34970000 0.02960000 0.62256818
0.01480000 0.33020000 0.27937728
0.33490000 0.69940000 0.27937728
0.15030000 0.97040000 0.27937728
0.48520000 0.66980000 0.72062272
0.16510000 0.30060000 0.72062272
0.34970000 0.02960000 0.72062272
0.16666667 0.66666667 0.32840455
0.33333333 0.33333333 0.67159545
0.16666667 0.66666667 0.42645909
0.33333333 0.33333333 0.57354091
0.16666667 0.66666667 0.52451364
0.33333333 0.33333333 0.47548636
0.16666667 0.66666667 0.62256818
0.33333333 0.33333333 0.37743182
0.16666667 0.66666667 0.72062272
0.33333333 0.33333333 0.27937728
0.51480000 0.33020000 0.67159545
0.83490000 0.69940000 0.67159545
0.65030000 0.97040000 0.67159545
0.98520000 0.66980000 0.32840455
0.66510000 0.30060000 0.32840455
0.84970000 0.02960000 0.32840455
0.51480000 0.33020000 0.57354091
0.83490000 0.69940000 0.57354091
0.65030000 0.97040000 0.57354091
0.98520000 0.66980000 0.42645909
0.66510000 0.30060000 0.42645909
0.84970000 0.02960000 0.42645909
0.51480000 0.33020000 0.47548636
0.83490000 0.69940000 0.47548636
0.65030000 0.97040000 0.47548636
0.98520000 0.66980000 0.52451364
0.66510000 0.30060000 0.52451364
0.84970000 0.02960000 0.52451364
0.51480000 0.33020000 0.37743182
0.83490000 0.69940000 0.37743182
0.65030000 0.97040000 0.37743182
0.98520000 0.66980000 0.62256818
0.66510000 0.30060000 0.62256818
0.84970000 0.02960000 0.62256818
0.51480000 0.33020000 0.27937728
0.83490000 0.69940000 0.27937728
0.65030000 0.97040000 0.27937728
0.98520000 0.66980000 0.72062272
0.66510000 0.30060000 0.72062272
0.84970000 0.02960000 0.72062272
0.66666667 0.66666667 0.32840455
0.83333333 0.33333333 0.67159545
0.66666667 0.66666667 0.42645909
0.83333333 0.33333333 0.57354091
0.66666667 0.66666667 0.52451364
0.83333333 0.33333333 0.47548636
0.66666667 0.66666667 0.62256818
0.83333333 0.33333333 0.37743182
0.66666667 0.66666667 0.72062272
0.83333333 0.33333333 0.27937728
0.38375000 0.17390000 0.67159545
0.41305000 0.59360000 0.67159545
0.20320000 0.23250000 0.67159545
0.11625000 0.82610000 0.32840455
0.08695000 0.40640000 0.32840455
0.29680000 0.76750000 0.32840455
0.38375000 0.17390000 0.57354091
0.41305000 0.59360000 0.57354091
0.20320000 0.23250000 0.57354091
0.11625000 0.82610000 0.42645909
0.08695000 0.40640000 0.42645909
0.29680000 0.76750000 0.42645909
0.38375000 0.17390000 0.47548636
0.41305000 0.59360000 0.47548636
0.20320000 0.23250000 0.47548636
0.11625000 0.82610000 0.52451364
0.08695000 0.40640000 0.52451364
0.29680000 0.76750000 0.52451364
0.38375000 0.17390000 0.37743182
0.41305000 0.59360000 0.37743182
0.20320000 0.23250000 0.37743182
0.11625000 0.82610000 0.62256818
0.08695000 0.40640000 0.62256818
0.29680000 0.76750000 0.62256818
0.38375000 0.17390000 0.27937728
0.41305000 0.59360000 0.27937728
0.20320000 0.23250000 0.27937728
0.11625000 0.82610000 0.72062272
0.08695000 0.40640000 0.72062272
0.29680000 0.76750000 0.72062272
0.88375000 0.17390000 0.67159545
0.91305000 0.59360000 0.67159545
0.70320000 0.23250000 0.67159545
0.61625000 0.82610000 0.32840455
0.58695000 0.40640000 0.32840455
0.79680000 0.76750000 0.32840455
0.88375000 0.17390000 0.57354091
0.91305000 0.59360000 0.57354091
0.70320000 0.23250000 0.57354091
0.61625000 0.82610000 0.42645909
0.58695000 0.40640000 0.42645909
0.79680000 0.76750000 0.42645909
0.88375000 0.17390000 0.47548636
0.91305000 0.59360000 0.47548636
0.70320000 0.23250000 0.47548636
0.61625000 0.82610000 0.52451364
0.58695000 0.40640000 0.52451364
0.79680000 0.76750000 0.52451364
0.88375000 0.17390000 0.37743182
0.91305000 0.59360000 0.37743182
0.70320000 0.23250000 0.37743182
0.61625000 0.82610000 0.62256818
0.58695000 0.40640000 0.62256818
0.79680000 0.76750000 0.62256818
0.88375000 0.17390000 0.27937728
0.91305000 0.59360000 0.27937728
0.70320000 0.23250000 0.27937728
0.61625000 0.82610000 0.72062272
0.58695000 0.40640000 0.72062272
0.79680000 0.76750000 0.72062272
0.58916732 0.40124333 0.92865526
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
F F F
F F F
F F F
T T T
T T T
T T T
F F F
T T T
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