vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 21
18:52:46
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
7.00000000 0.00000000 0.00000000
0.00000000 7.00000000 0.00000000
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343.00000000
0.14285714 0.00000000 0.00000000
0.00000000 0.14285714 0.00000000
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0.32147635 0.73210815 0.50799654
0.31457482 0.19334296 0.48243867
0.43512292 0.74311596 0.58707925
0.30360003 0.59339155 0.49480083
0.36167731 0.12273173 0.37237950
0.23166787 0.10330540 0.54838042
1
2
3
4
5
6
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
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0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
12
-1
-1
16.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00000000
0.00000021
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
36
36
36
72
72
72
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
0.73000000 0.32000000
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
3
4
-1
T
F
F
F
F
F
3
-1
F
16.00000000 1.00000000
0.00000000 0.00000000
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
34.30000000
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
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0.00000000
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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
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
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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
6
2
ion
element
atomtype
O 1
O 1
H 2
H 2
H 2
H 2
type
atomspertype
element
mass
valence
pseudopotential
2O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7.00000000 0.00000000 0.00000000
0.00000000 7.00000000 0.00000000
0.00000000 0.00000000 7.00000000
343.00000000
0.14285714 0.00000000 0.00000000
0.00000000 0.14285714 0.00000000
0.00000000 0.00000000 0.14285714
0.32147635 0.73210815 0.50799654
0.31457482 0.19334296 0.48243867
0.43512292 0.74311596 0.58707925
0.30360003 0.59339155 0.49480083
0.36167731 0.12273173 0.37237950
0.23166787 0.10330540 0.54838042
2.61517537
-4.83347293
-728.05182329
64.42279369
701.63506352
-705.26791599
0.00568045
-169.06864141
914.44092273
75.89778214
75.89210169
75.89588866
-24.96901303
-24.97048868
-24.96950491
-32.31538042
-32.34162102
-32.32412729