vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 17
01:02:31
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
Auto
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0.20000000
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F
F
1
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4500.00000000
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0.74367801 0.42611521 0.59089859
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0.78555186 0.43129443 0.54772604
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0.21819000 0.52487945 0.29291696
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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
1 1 1
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1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
62
-1
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87.00000000
0
0
0
0
0.00000000
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0.20000000
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T
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-100
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F
0
2
1
1
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95
-5
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400.00000000
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0.40000000
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100.00000000
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1
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80
80
196
160
160
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256
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301
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F
F
F
F
F
F
F
F
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2
4
-1
T
F
F
F
F
F
3
-1
F
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0.00000000 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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1.00000000
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1.00000000
1
1
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F
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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
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F
F
F
F
2
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F
F
F
F
F
-2.00000000
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F
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1
1
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2800
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F
36
5
ion
element
atomtype
N 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
Si 4
Si 4
O 5
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
22H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
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0.78555186 0.43129443 0.54772604
0.14747584 0.51827205 0.36563175
0.20201880 0.61316599 0.36986721
0.21819000 0.52487945 0.29291696
0.10657858 0.55195863 0.65721514
0.14720306 0.64049186 0.59885157
0.10274185 0.55610202 0.53830299
0.41662655 0.43353495 0.29419340
0.41509410 0.34312308 0.37184782
0.34235639 0.41207548 0.35763510
0.52313309 0.27271532 0.57319051
0.52842853 0.35039992 0.47997245
0.55970040 0.39339183 0.58772857
0.24390890 0.69226833 0.50475970
0.30072354 0.66843206 0.59223088
0.32652756 0.65753882 0.47910721
0.43768556 0.61903290 0.55854986
0.44662237 0.55674722 0.65896104
0.50969188 0.55164200 0.57550478
0.32066181 0.44785516 0.64131293
0.30532824 0.37962993 0.54784881
0.32232229 0.44679237 0.56776065
0.20010320 0.54006416 0.36064463
0.13504625 0.56868361 0.59667761
0.39747173 0.41169730 0.35933250
0.51958898 0.34659433 0.55448860
0.28453038 0.64722146 0.52536608
0.45543882 0.55571379 0.58661907
0.41167432 0.45929824 0.53408428
0.25811855 0.52711574 0.52639791
0.24076373 0.49383043 0.42328975
0.19352039 0.51468560 0.59478295
0.42212685 0.47225276 0.42515699
0.44797621 0.36323406 0.56730636
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