vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 06 08
09:53:29
Job_576_density=2.185
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
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1
0.20000000
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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
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normal
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4
-1
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102
6
ion
element
atomtype
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
B 2
B 2
B 2
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
C 5
C 5
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
3B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
23Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
29H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.34900000 0.00000000 0.00000000
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1108.39653855
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