vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 26
20:26:48
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000
58.00000000
Auto
1
0.20000000
1
F
F
1
12.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1200.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.31816175 0.50680673 0.73845186
0.30591796 0.61267349 0.61362249
0.45207241 0.51512224 0.77110267
0.27555205 0.35514979 0.70119258
0.23856065 0.54433863 0.86676045
0.20298391 0.63827148 0.54678578
0.50460032 0.44809491 0.88027729
0.32067684 0.27936758 0.59292650
0.24232705 0.67012174 0.93405321
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0.23043786 0.75426878 0.86416576
0.17465819 0.67149360 0.00814551
0.82546277 0.83413384 0.78640387
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
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0.12500000
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No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
42
-1
-1
58.00000000
0
0
0
0
0.00000000
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0.20000000
0.50000000
T
T
T
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-100
2
F
0
2
1
1
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1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
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400.00000000
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F
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0.30000000
4
0.40000000
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0.10000000
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F
-45
100.00000000
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1
5
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F
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60
50
50
120
100
100
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-1
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2
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0.50000000
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1
256
16.00000000
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301
10.00000000
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1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
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0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
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F
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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
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F
-1
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0
-1
-1
-1
200
1
3
4
0
-30.00000000
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F
F
F
F
F
F
F
1
1
1
2800
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-1
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0.80000001
1.00000000
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F
22
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
13H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
12.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1200.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.31816175 0.50680673 0.73845186
0.30591796 0.61267349 0.61362249
0.45207241 0.51512224 0.77110267
0.27555205 0.35514979 0.70119258
0.23856065 0.54433863 0.86676045
0.20298391 0.63827148 0.54678578
0.50460032 0.44809491 0.88027729
0.32067684 0.27936758 0.59292650
0.24232705 0.67012174 0.93405321
0.17530354 0.55037282 0.48896781
0.13629812 0.66564544 0.61764906
0.21643139 0.72211217 0.47751278
0.46679408 0.34963202 0.90070424
0.59288380 0.43367352 0.85459939
0.49967351 0.50923233 0.97186004
0.27749494 0.18249109 0.59078084
0.30760786 0.33014706 0.49622201
0.41071199 0.26171488 0.60622962
0.32236685 0.68422414 0.98643629
0.23043786 0.75426878 0.86416576
0.17465819 0.67149360 0.00814551
0.82546277 0.83413384 0.78640387
10.20627656
2095.22874579
-4084.07732966
184.21460584
1936.15224937
-1928.14668463
-0.01049075
-357.00736628
2582.84965050
439.40965673
439.42014748
439.41315365
-4.53499799
-4.53882002
-4.53627200