vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 06
23:14:13
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000 0.75000000
Auto
1
0.20000000
1
F
F
1
12.00000000 0.00000000 0.00000000
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2160.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
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0.36979675 0.35920697 0.35776924
0.45207277 0.52340336 0.50926818
0.41976717 0.41538383 0.44795478
0.35403192 0.61569675 0.48816340
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0.42789058 0.42818036 0.27493225
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0.26847549 0.03021092 0.45305372
1
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3
4
5
6
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10
11
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14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
2 2 1
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No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
68
-1
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99.00000000
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T
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2
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
F
60
-5
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400.00000000
T
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0.40000000
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F
-45
100.00000000
1
1
5
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F
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60
80
120
120
160
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2
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1
256
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301
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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
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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
1.00000000
1.00000000
1.00000000
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1
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F
F
F
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0
F
0.00000000
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F
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1.00000000
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0
36.00000000
1.00000000
F
F
F
F
0
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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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-1
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60
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3
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F
F
F
1
1
1
2800
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0.80000001
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0.00000000
0.00000000
F
36
5
ion
element
atomtype
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
N 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
7O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
6C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
20H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 15.00000000
2160.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.06666667
0.36979675 0.35920697 0.35776924
0.45207277 0.52340336 0.50926818
0.41976717 0.41538383 0.44795478
0.35403192 0.61569675 0.48816340
0.45840381 0.48664163 0.61414720
0.57728495 0.57077148 0.48901145
0.42789058 0.42818036 0.27493225
0.40053135 0.22547908 0.35472510
0.23365732 0.35831928 0.35402159
0.35281682 0.72525151 0.52663348
0.37280869 0.42535027 0.65833121
0.61084921 0.61761160 0.40558464
0.40397586 0.40721702 0.18304864
0.51341511 0.18664183 0.35678752
0.16561149 0.45641304 0.35666210
0.29472429 0.77719216 0.48826673
0.32514334 0.72188995 0.59663988
0.43587658 0.76435341 0.52429605
0.35919671 0.34369251 0.62637565
0.39961147 0.41171371 0.72756152
0.29326162 0.47151132 0.65890410
0.70105743 0.63294260 0.40916532
0.59344054 0.56042575 0.34974982
0.56804348 0.69738860 0.39280177
0.46089625 0.45849981 0.14289374
0.41672856 0.31881899 0.16572420
0.31747109 0.43021258 0.16651689
0.56154695 0.22000287 0.30015401
0.55491703 0.21083949 0.41939723
0.51156752 0.09531587 0.35221862
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0.16874088 0.50085578 0.29238357
0.07942913 0.42973524 0.36904393
0.29928710 0.09799832 0.41708403
0.18998970 0.05813813 0.47202928
0.26847549 0.03021092 0.45305372
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