vasp
6.3.2
27Jun22 (build Jan 12 2023 12:08:26) complex parallel
Lin64
2024 09 17
00:28:59
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.99000000 0.32000000 0.75000000
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-0.00400000 -0.00100000 0.00100000 0.16400000 0.01700000 0.00000000 0.01600000 -0.03900000 0.00600000 0.00100000 0.00000000 0.00100000 0.00100000 -0.00100000 -0.00700000 0.02200000 0.00100000 0.00400000 0.00000000 0.00000000
0.00000000 -0.00100000 0.00000000 0.00000000 0.00100000 0.00000000 0.00000000 0.00200000 0.00100000 0.00600000 -0.00100000 0.01400000 0.00100000 -0.00200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
1
0.20000000
1
F
F
F
1
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 10.83726000
2103.26511137
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.09227425
0.01830690 0.46083129 0.07408164
0.01208788 0.54030691 0.42963998
0.27524145 0.46020889 0.18625977
0.25993884 0.53681348 0.30567434
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00482319 0.46461705 0.55879704
0.01360014 0.54002374 0.95763275
0.25115614 0.46693890 0.69232746
0.23829703 0.54812551 0.81339450
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.51649563 0.46704035 0.04941474
0.50764742 0.54060427 0.43259716
0.75439369 0.46207165 0.19169269
0.75827781 0.53951008 0.30880320
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.50232273 0.46462133 0.56379753
0.48594450 0.55224796 0.94113139
0.75694030 0.46616854 0.68559435
0.75340360 0.53479545 0.84336769
0.50000000 0.23711251 0.93249270
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0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.07762034 0.65525049 0.80071458
0.48394554 0.66285029 0.48425638
0.18622716 0.60268254 0.72707267
0.50550068 0.60061853 0.50726159
0.03226106 0.59782860 0.50726975
0.26392369 0.59471530 0.22110614
0.02283631 0.59146148 0.05872734
0.75983150 0.59161227 0.20959502
0.50054382 0.60407337 0.03908758
0.70608670 0.47469422 0.93128155
0.98424334 0.18344570 0.52994906
0.24510103 0.18299588 0.22101075
0.17953656 0.17708439 0.79155281
0.77718171 0.18226454 0.22973833
0.50999431 0.18450339 0.02985416
0.81791397 0.18064292 0.75353708
0.64468770 0.69538500 0.35592817
0.79291417 0.62089704 0.74958543
0.49372658 0.70808532 0.63620153
0.04890492 0.71318232 0.65164257
0.07926014 0.59546908 0.59339477
0.16445851 0.59555417 0.15670668
0.91581769 0.59423142 0.11376308
0.65923911 0.59630788 0.15127172
0.40620506 0.60500028 0.10280571
0.80993654 0.45175013 0.94634830
0.16946627 0.64723684 0.46088717
0.26912378 0.65217105 0.32518512
0.99536206 0.14903580 0.49067949
0.12721631 0.17313799 0.19494424
0.05322771 0.17226508 0.77559308
0.69429038 0.17837594 0.16039701
0.40954861 0.18077474 0.08687050
0.85480633 0.18254572 0.66496892
0.27778316 0.76926367 0.40839069
0.26696260 0.66963010 0.41345073
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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
2 1 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
unknown system
F
normal
400.00000000
627.11200000
0.00001000
38
11
184
-1
-1
292.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-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
0.00100000
0.00000001
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
-100.00000000 -100.00000000 -100.00000000
0.00000000
40
126
54
80
252
108
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
10.00000000
2
0.00001000
0
1.11000000 0.73000000 0.99000000 0.32000000 0.75000000
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 35.45300000 1.00000000 14.00100000
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
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
-0.84910000
0.12340000
1.00000000
0.00000000
0
17.05350090
1.00000000
F
F
F
F
0.10000000
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0.00200000
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0.00000000
0.00000000 0.00000000 0.00000000
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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
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
1
F
F
74
5
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
Cl 3
Cl 3
Cl 3
Cl 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
N 5
type
atomspertype
element
mass
valence
pseudopotential
40Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
14O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
15H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 10.83726000
2103.26511137
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
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0.00482319 0.46461705 0.55879704
0.01360014 0.54002374 0.95763275
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0.51649563 0.46704035 0.04941474
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0.18622716 0.60268254 0.72707267
0.50550068 0.60061853 0.50726159
0.03226106 0.59782860 0.50726975
0.26392369 0.59471530 0.22110614
0.02283631 0.59146148 0.05872734
0.75983150 0.59161227 0.20959502
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0.98424334 0.18344570 0.52994906
0.24510103 0.18299588 0.22101075
0.17953656 0.17708439 0.79155281
0.77718171 0.18226454 0.22973833
0.50999431 0.18450339 0.02985416
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0.64468770 0.69538500 0.35592817
0.79291417 0.62089704 0.74958543
0.49372658 0.70808532 0.63620153
0.04890492 0.71318232 0.65164257
0.07926014 0.59546908 0.59339477
0.16445851 0.59555417 0.15670668
0.91581769 0.59423142 0.11376308
0.65923911 0.59630788 0.15127172
0.40620506 0.60500028 0.10280571
0.80993654 0.45175013 0.94634830
0.16946627 0.64723684 0.46088717
0.26912378 0.65217105 0.32518512
0.99536206 0.14903580 0.49067949
0.12721631 0.17313799 0.19494424
0.05322771 0.17226508 0.77559308
0.69429038 0.17837594 0.16039701
0.40954861 0.18077474 0.08687050
0.85480633 0.18254572 0.66496892
0.27778316 0.76926367 0.40839069
0.26696260 0.66963010 0.41345073
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
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
F F F
T T T
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