vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 09
22:24:24
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
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4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
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0.36404468 0.44190122 0.53719495
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0.39560021 0.43921470 0.50804520
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0.20957887 0.71943643 0.64490718
0.27202894 0.66342837 0.70783554
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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
63
-1
-1
87.00000000
0
0
0
0
0.00000000
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0.20000000
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T
T
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-100
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F
0
2
1
1
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-1.00000000
F
0.00000000 0.00000000 1.00000000
F
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F
F
200
-5
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400.00000000
T
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0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
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F
-45
100.00000000
1
1
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F
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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
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
14.00100000 1.00000000 12.01100000 28.08500000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 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
0
0
F
0.00000000
0.00000000
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F
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75.00000000
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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
-2.00000000
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F
-1
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0
-1
-1
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200
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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
0.00000000 0.00000000 0.06666667
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0.36732151 0.49909026 0.56706618
0.39560021 0.43921470 0.50804520
0.28987383 0.76962089 0.66145378
0.20957887 0.71943643 0.64490718
0.27202894 0.66342837 0.70783554
0.36147632 0.84467974 0.36380853
0.27970607 0.88366714 0.38641933
0.34898477 0.92555952 0.44574934
0.19131721 0.38947545 0.65535628
0.30197843 0.36123216 0.64185143
0.25579908 0.47502002 0.64697236
0.34823946 0.21753361 0.42007582
0.26661840 0.23752892 0.46021369
0.28674448 0.26001717 0.34640495
0.17088273 0.76248592 0.47340291
0.19820561 0.74659181 0.36423410
0.17385849 0.65522770 0.42836858
0.19508555 0.50766301 0.35078281
0.25653623 0.45414759 0.28742251
0.19157492 0.39261205 0.33567635
0.33490151 0.62154790 0.34251751
0.38587396 0.61512685 0.42917693
0.33678259 0.62791998 0.40486024
0.26372331 0.70659370 0.65058864
0.32835273 0.86644081 0.41622274
0.23290914 0.41449246 0.61957796
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0.19962431 0.71855000 0.43091826
0.22521321 0.44817661 0.34624675
0.27651073 0.43392747 0.44890490
0.28720447 0.70425243 0.47282079
0.28907184 0.66253333 0.57421193
0.32343988 0.80171161 0.48334131
0.22118890 0.41762833 0.52785395
0.32679933 0.34817434 0.44039029
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