vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 02
11:06:00
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.32000000 0.73000000
Auto
1
0.20000000
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F
F
1
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1632.96160543
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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
2 1 2
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No title
F
normal
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605.39200000
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38
10
105
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3
4
-1
T
F
F
F
F
F
3
-1
F
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T
T
F
0
F
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--
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F
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F
F
F
F
T
0
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F
35
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
H 2
H 2
O 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
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0.06159435 0.51088821 0.65274811
0.01507738 0.20545386 0.76210218
0.90194391 0.31039924 0.59326267
0.86412748 0.44391569 0.95492572
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0.64981504 0.69996377 0.62553528
0.66628877 0.71305519 0.55957511
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