vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 17
01:02:32
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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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
-1
87.00000000
0
0
0
0
0.00000000
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0.20000000
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T
T
T
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-100
2
F
0
2
1
1
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-1.00000000
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F
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F
95
-5
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400.00000000
T
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4
0.40000000
0.40000000
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0.10000000
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F
-45
100.00000000
1
1
5
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F
0
1.00000000
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98
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
0.00000000
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1.00000000
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1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
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F
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75.00000000
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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
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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
-2.00000000
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-1
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0
-1
-1
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F
F
F
F
F
1
1
1
2800
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-1
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0.80000001
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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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0.69883734 0.46226935 0.55063159
0.15362181 0.51626080 0.36795536
0.21094580 0.60821422 0.36660764
0.22306162 0.51609928 0.29296248
0.11324233 0.54648449 0.65756996
0.15228778 0.63522700 0.59764311
0.10922115 0.54849811 0.53865951
0.42208445 0.42768184 0.29467679
0.42196525 0.33791496 0.37306438
0.34878252 0.40645710 0.36008115
0.53114313 0.26904514 0.57337675
0.53478699 0.35183708 0.47807345
0.61318550 0.43131734 0.59086915
0.24979692 0.68812043 0.50438596
0.30785695 0.66512368 0.59060629
0.33220183 0.65392999 0.47694623
0.44346104 0.61736319 0.55846345
0.45323710 0.55496752 0.65855526
0.51622732 0.55084995 0.57482510
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0.31274363 0.37623926 0.54709084
0.32937299 0.44334427 0.56768246
0.20668838 0.53504295 0.36043054
0.14131160 0.56306728 0.59674106
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0.51660936 0.33257591 0.54412243
0.29087599 0.64350915 0.52424498
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0.20069973 0.51080079 0.59558797
0.42941847 0.46741219 0.42521872
0.45489594 0.36151161 0.56947576
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