vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 08 31
21:06:52
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
Auto
1
0.20000000
1
F
F
1
9.97929247 0.00000000 0.00000000
0.00000000 9.68065556 0.00000000
0.00000000 0.00000000 9.70878864
937.92813958
0.10020750 0.00000000 0.00000000
0.00000000 0.10329879 0.00000000
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0.53665108 0.56783824 0.48986186
0.65937122 0.73650414 0.29024745
0.58082701 0.40423465 0.51341800
0.40236949 0.54106359 0.39424673
0.49544996 0.63306656 0.63629020
0.46293413 0.89058505 0.46977117
0.54991976 0.94109401 0.56699784
0.66741035 0.67971621 0.40095253
0.34774475 0.87482235 0.42199403
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0.24268626 0.86352945 0.40910009
0.08200348 0.61691954 0.63804476
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0.53617267 0.36577233 0.43018162
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
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0.12500000
0.12500000
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0.12500000
0.12500000
0.12500000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
40
-1
-1
57.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
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-100
2
F
0
2
1
1
F
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1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
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400.00000000
T
F
0.00000000
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0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
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0.00000000
50
48
48
100
96
96
F
0
-1
0
2
0.00000000
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0
0.50000000
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1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.77000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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
0.00000000
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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1.00000000
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25.57985835
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F
F
F
F
0
0.10000000
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F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
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
0.00000000
0
0
-1
-1
-1
60
1
3
4
0
-30.00000000
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0
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F
F
F
F
F
F
F
1
1
1
2800
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-1
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0.80000001
1.00000000
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F
22
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
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
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
13H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.97929247 0.00000000 0.00000000
0.00000000 9.68065556 0.00000000
0.00000000 0.00000000 9.70878864
937.92813958
0.10020750 0.00000000 0.00000000
0.00000000 0.10329879 0.00000000
0.00000000 0.00000000 0.10299946
0.53665108 0.56783824 0.48986186
0.65937122 0.73650414 0.29024745
0.58082701 0.40423465 0.51341800
0.40236949 0.54106359 0.39424673
0.49544996 0.63306656 0.63629020
0.46293413 0.89058505 0.46977117
0.54991976 0.94109401 0.56699784
0.66741035 0.67971621 0.40095253
0.34774475 0.87482235 0.42199403
0.65502302 0.96296059 0.57608124
0.48562926 0.97664687 0.64975923
0.66097004 0.64049822 0.04517989
0.53551560 0.71532315 0.67685952
0.76948505 0.68625701 0.46081513
0.66317233 0.61663450 0.97192271
0.83348902 0.40421523 0.37875409
0.87940526 0.37751585 0.32439866
0.35291179 0.47904114 0.45601912
0.24268626 0.86352945 0.40910009
0.08200348 0.61691954 0.63804476
0.13922925 0.65552649 0.61069021
0.53617267 0.36577233 0.43018162
13.05807061
1203.46821499
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181.43800313
1936.15224937
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2582.84965050
413.64561464
413.66493788
413.65205572
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