vasp
6.3.1
04May22 (build Jun 24 2022 14:24:36) complex parallel
Lin64
2022 10 04
11:00:38
1
0
Accurate
Fast (Davidson and RMM-DIIS)
T
2
2
1
100
2
-1
0.00001000
-0.01000000
0
2
0
1
400.00000000
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F
1
0.05000000
1
F
F
F
PE
1
T
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12
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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
7 7 1
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1
F
accura
400.00000000
605.39200000
0.00001000
68
10
448
-1
-1
674.00000000
0
0
0
0
0.00000000
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0.05000000
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T
T
F
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2
F
0
2
1
2
F
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F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
100
-5
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400.00000000
T
F
0.00000000
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4
0.40000000
0.40000000
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1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
T
F
4
1.00000000
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0.00000000
72
72
192
144
144
384
T
0
-1
0
2
0.00000000
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0
0.50000000
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1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
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0.00001000
0
1.30000000 1.02000000 0.32000000 0.73000000
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
8
4
-1
T
F
F
F
F
F
3
-1
F
195.08000000 1.00000000 16.00000000 32.06600000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
PE
1
F
F
F
F
F
F
F
-1.00000000
0
0
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1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
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F
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25.41916690
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F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
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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
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-1
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1
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F
F
F
F
F
F
F
1
1
1
2800
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0.80000001
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1
F
F
73
4
ion
element
atomtype
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
H 2
H 2
H 2
H 2
O 3
O 3
O 3
O 3
S 4
type
atomspertype
element
mass
valence
pseudopotential
64Pt 195.08000000 10.00000000 PAW_PBE Pt 04Feb2005
4H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1S 32.06600000 6.00000000 PAW_PBE S 06Sep2000
11.08690000 0.00000000 0.00000000
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