vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 12 30
20:36:01
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.32000000 0.77000000
1.00000000
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Auto
1
0.20000000
1
F
F
1
14.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
2016.00000000
0.07142857 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
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0.54952008 0.39415450 0.50265913
0.55712583 0.46462100 0.38459442
0.56012450 0.47358965 0.61327681
0.64032380 0.30906576 0.51292745
0.45478970 0.33665914 0.50364799
0.47084919 0.40894039 0.25516668
0.41261019 0.49735943 0.35140220
0.44849440 0.61244709 0.17987735
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0.49302341 0.55886702 0.64298507
0.51941481 0.60592504 0.75617770
0.68092750 0.24517343 0.42362858
0.78868187 0.24098578 0.43674228
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
1 2 2
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1.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
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0.00000000 0.50000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
48
-1
-1
63.00000000
0
0
0
0
0.00000000
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0.20000000
0.50000000
T
T
T
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-100
2
F
0
2
1
2
F
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1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00000000
0.00000005
0.30000000
4
0.40000000
0.40000000
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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
70
60
60
140
120
120
F
0
-1
0
2
0.00000000
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0.50000000
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1
1
256
16.00000000
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301
10.00000000
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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 1.00000000 12.01100000
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
0
F
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1.00000000
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0
44.80000000
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
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
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0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
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F
F
F
F
F
F
F
1
1
1
2800
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-1
-1
0.80000001
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F
27
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
6C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
14.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
2016.00000000
0.07142857 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.08333333
0.54952008 0.39415450 0.50265913
0.55712583 0.46462100 0.38459442
0.56012450 0.47358965 0.61327681
0.64032380 0.30906576 0.51292745
0.45478970 0.33665914 0.50364799
0.47084919 0.40894039 0.25516668
0.41261019 0.49735943 0.35140220
0.44849440 0.61244709 0.17987735
0.57625199 0.60232584 0.21993135
0.50077154 0.73694933 0.36958136
0.49434705 0.62537096 0.57929446
0.41989843 0.52390005 0.64502990
0.46925233 0.67243803 0.77982692
0.59189208 0.64107381 0.75439361
0.51705815 0.54061965 0.82035084
0.65047650 0.16028925 0.42659136
0.66171502 0.28249983 0.34250998
0.82043895 0.18925959 0.37065343
0.80822295 0.20512548 0.51790667
0.81948697 0.32507931 0.43131706
0.49152714 0.80687652 0.43904814
0.48125100 0.48448543 0.30726050
0.50363865 0.58215702 0.23589601
0.49302341 0.55886702 0.64298507
0.51941481 0.60592504 0.75617770
0.68092750 0.24517343 0.42362858
0.78868187 0.24098578 0.43674228
7.57899788
2852.02776083
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