vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 11 30
15:23:03
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.77000000 0.72000000 0.32000000
Auto
1
0.20000000
1
F
F
1
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1
2
3
4
5
6
7
8
9
10
11
12
2 2 2
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0.00000000 0.50000000 0.00000000
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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
644.87300000
0.00001000
38
10
40
-1
-1
63.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
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F
0
2
1
1
F
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-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
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400.00000000
T
F
0.00000000
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0.40000000
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0.10000000
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1.00000000
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F
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1
5
F
F
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1.00000000
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50
40
40
100
80
80
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256
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0.00001000
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10.00000000
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F
F
F
F
F
F
F
F
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4
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 18.99800000 1.00000000
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
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1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
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F
0.00000000
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F
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T
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F
F
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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
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F
F
F
F
F
F
1
1
1
2800
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-1
-1
0.80000001
1.00000000
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0.00000000
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F
12
3
ion
element
atomtype
C 1
C 1
C 1
F 2
F 2
F 2
F 2
F 2
F 2
F 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
3C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
7F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.00000000 0.00000000 0.00000000
0.00000000 8.00000000 0.00000000
0.00000000 0.00000000 8.00000000
640.00000000
0.10000000 0.00000000 0.00000000
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0.57196324 0.54483881 0.34696048
0.33996477 0.60350657 0.31506737
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0.37334557 0.27898950 0.45477433
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0.47360774 0.39433736 0.67137989
0.44633352 0.67918974 0.51840548
0.48553125 0.87910294 0.54799576
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
F F F
F F F
-3.00000000 0.00000000 0.00010000 0.00010000
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304.57626655
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band
kpoint
spin
eigene
occ
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