vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 06 29
20:24:26
H2N-W and H-W on W surface (2*V100, but 4 cores)
0
Normal
Normal (blocked Davidson)
F
1
2
1
360
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.30000000 0.32000000 0.75000000
Auto
1
0.20000000
1
F
F
1
9.54111000 0.00000000 0.00000000
0.00000000 9.54111000 0.00000000
0.00000000 0.00000000 24.72148000
2250.46505091
0.10480961 0.00000000 0.00000000
0.00000000 0.10480961 0.00000000
0.00000000 0.00000000 0.04045065
0.08333333 0.08333333 0.27486593
0.25000000 0.25000000 0.72513407
0.08333333 0.08333333 0.40351397
0.25000000 0.25000000 0.59648603
0.08333333 0.08333333 0.53216201
0.25000000 0.25000000 0.46783799
0.08333333 0.08333333 0.66081005
0.25000000 0.25000000 0.33918995
0.08333333 0.41666667 0.27486593
0.25001344 0.58363861 0.72648710
0.08333333 0.41666667 0.40351397
0.25000000 0.58333333 0.59648603
0.08333333 0.41666667 0.53216201
0.25000000 0.58333333 0.46783799
0.08333333 0.41666667 0.66081005
0.25000000 0.58333333 0.33918995
0.08333333 0.75000000 0.27486593
0.25000000 0.91666667 0.72513407
0.08333333 0.75000000 0.40351397
0.25000000 0.91666667 0.59648603
0.08333333 0.75000000 0.53216201
0.25000000 0.91666667 0.46783799
0.08333333 0.75000000 0.66081005
0.25000000 0.91666667 0.33918995
0.41666667 0.08333333 0.27486593
0.58333333 0.25000000 0.72513407
0.41666667 0.08333333 0.40351397
0.58333333 0.25000000 0.59648603
0.41666667 0.08333333 0.53216201
0.58333333 0.25000000 0.46783799
0.41666667 0.08333333 0.66081005
0.58333333 0.25000000 0.33918995
0.41666667 0.41666667 0.27486593
0.58453469 0.58550071 0.72590115
0.41666667 0.41666667 0.40351397
0.58333333 0.58333333 0.59648603
0.41666667 0.41666667 0.53216201
0.58333333 0.58333333 0.46783799
0.41666667 0.41666667 0.66081005
0.58333333 0.58333333 0.33918995
0.41666667 0.75000000 0.27486593
0.58333333 0.91666667 0.72513407
0.41666667 0.75000000 0.40351397
0.58333333 0.91666667 0.59648603
0.41666667 0.75000000 0.53216201
0.58333333 0.91666667 0.46783799
0.41666667 0.75000000 0.66081005
0.58333333 0.91666667 0.33918995
0.75000000 0.08333333 0.27486593
0.91666667 0.25000000 0.72513407
0.75000000 0.08333333 0.40351397
0.91666667 0.25000000 0.59648603
0.75000000 0.08333333 0.53216201
0.91666667 0.25000000 0.46783799
0.75000000 0.08333333 0.66081005
0.91666667 0.25000000 0.33918995
0.75000000 0.41666667 0.27486593
0.91666667 0.58333333 0.72513407
0.75000000 0.41666667 0.40351397
0.91666667 0.58333333 0.59648603
0.75000000 0.41666667 0.53216201
0.91666667 0.58333333 0.46783799
0.75000000 0.41666667 0.66081005
0.91666667 0.58333333 0.33918995
0.75000000 0.75000000 0.27486593
0.91666667 0.91666667 0.72513407
0.75000000 0.75000000 0.40351397
0.91666667 0.91666667 0.59648603
0.75000000 0.75000000 0.53216201
0.91666667 0.91666667 0.46783799
0.75000000 0.75000000 0.66081005
0.91666667 0.91666667 0.33918995
0.25066280 0.59839737 0.79176775
0.58421571 0.48321489 0.82227039
0.49307555 0.63815320 0.82169293
0.58897698 0.58904214 0.80880799
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
5 5 3
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.00000000 0.20000000 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.00000000 0.20000000 0.00000000
0.40000000 0.00000000 0.00000000
0.00000000 0.40000000 0.00000000
0.20000000 0.20000000 0.00000000
-0.20000000 0.20000000 0.00000000
0.40000000 0.20000000 0.00000000
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0.20000000 0.40000000 0.00000000
0.40000000 0.40000000 0.00000000
-0.40000000 0.40000000 0.00000000
0.00000000 0.00000000 0.33333333
0.20000000 0.00000000 0.33333333
0.00000000 0.20000000 0.33333333
-0.20000000 0.00000000 0.33333333
0.00000000 -0.20000000 0.33333333
0.40000000 0.00000000 0.33333333
0.00000000 0.40000000 0.33333333
-0.40000000 0.00000000 0.33333333
0.00000000 -0.40000000 0.33333333
0.20000000 0.20000000 0.33333333
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0.20000000 -0.20000000 0.33333333
0.40000000 0.20000000 0.33333333
-0.20000000 0.40000000 0.33333333
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0.20000000 -0.40000000 0.33333333
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0.20000000 0.40000000 -0.33333333
0.40000000 -0.20000000 -0.33333333
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0.40000000 0.40000000 0.33333333
-0.40000000 0.40000000 0.33333333
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0.40000000 -0.40000000 0.33333333
0.01333333
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
0.02666667
H2N-W and H-W on W surface (2*V100, but
F
normal
400.00000000
627.11200000
0.00001000
38
11
612
-1
-1
1016.00000000
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
360
-5
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
48
48
126
96
96
252
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.30000000 0.32000000 0.75000000
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
183.85000000 1.00000000 14.00100000
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
17.76682935
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
360
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
76
3
ion
element
atomtype
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
W 1
H 2
H 2
H 2
N 3
type
atomspertype
element
mass
valence
pseudopotential
72W 183.85000000 14.00000000 PAW_PBE W_sv 04Sep2015
3H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
9.54111000 0.00000000 0.00000000
0.00000000 9.54111000 0.00000000
0.00000000 0.00000000 24.72148000
2250.46505091
0.10480961 0.00000000 0.00000000
0.00000000 0.10480961 0.00000000
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0.08333333 0.08333333 0.40351397
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0.25001344 0.58363861 0.72648710
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0.08333333 0.41666667 0.53216201
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0.58421571 0.48321489 0.82227039
0.49307555 0.63815320 0.82169293
0.58897698 0.58904214 0.80880799
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
F F F
T T T
F F F
T T T
T T T
F F F
T T T
F F F
T T T
T T T
T T T
T T T
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