vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 31
23:42:22
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
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1
15
0.00001000
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6
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8
9
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11
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13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
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37
38
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38
4
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
O 3
O 3
O 3
O 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
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
22.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
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4950.00000000
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0.07269768 0.95269635 0.47816348
0.20852127 0.80786279 0.82368936
0.78229461 0.46274489 0.63850385
0.04990138 0.78314043 0.36700344
0.55004739 0.32322204 0.19024525
0.84191977 0.44723498 0.52916004
0.71109977 0.35410335 0.87264070
0.67446500 0.19999348 0.00230650
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0.28058291 0.76140476 0.96292728
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F F F
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
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
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
T T T
T T T
T T T
T T T
T T T
T T T
T T T
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eigene
occ
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0.0000 0.0562 0.0000
0.0000 0.0036 0.0000
0.0000 0.0512 0.0000
0.0001 0.0014 0.0000
0.0000 0.0247 0.0000
0.0000 0.0196 0.0000
0.0000 0.0466 0.0000
0.0000 0.0002 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0021 0.0000 0.0000
0.0003 0.0000 0.0000
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0.0047 0.0000 0.0000
0.0015 0.0000 0.0000
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0.0000 0.0000 0.0000
0.0090 0.0000 0.0000
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0.0003 0.0001 0.0000
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0.0004 0.0000 0.0000
0.0004 0.0000 0.0000
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0.0002 0.0000 0.0000
0.0007 0.0000 0.0000
0.0056 0.0000 0.0000
0.0027 0.0000 0.0000
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0.0000 0.0064 0.0000
0.0003 0.0176 0.0009
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0.0000 0.0077 0.0000
0.0000 0.0052 0.0000
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0.0028 0.0000 0.0000
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0.0207 0.0000 0.0000
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0.0001 0.0053 0.0003
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0.0000 0.0008 0.0000
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0.0077 0.0000 0.0000
0.0025 0.0000 0.0000
0.0060 0.0000 0.0000
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0.0004 0.0000 0.0000
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0.0000 0.0017 0.0000
0.0000 0.0041 0.0000
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0.0123 0.0000 0.0000
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0.68538694 0.78298383 0.61742462
0.03110876 0.66655865 0.37585025
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0.90457440 0.16696219 0.55198770
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0.57727183 0.47918705 0.76550107
0.02614685 0.46522942 0.10845346
F F F
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
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
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
T T T
T T T
T T T
T T T
T T T
T T T
T T T
-3.00000000 0.00000000 0.00010000 0.00010000