vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 23
18:59:22
LKU21-V1, Si31C26O39H84 , Relax atom position
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.77000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
T
1
13.40000000 0.00000000 0.00000000
0.00000000 13.40000000 0.00000000
0.00000000 0.00000000 13.40000000
2406.10400000
0.07462687 0.00000000 0.00000000
0.00000000 0.07462687 0.00000000
0.00000000 0.00000000 0.07462687
0.12977773 0.15995500 0.02156786
0.36631207 0.02689204 0.36454882
0.09089390 0.37670404 0.10674434
0.26089167 0.36469481 0.27092424
0.17023001 0.10562023 0.47441334
0.37760492 0.10588674 0.95246896
0.22380688 0.33356221 0.44198765
0.51971290 0.27892060 0.85794877
0.12485027 0.55146937 0.97710497
0.35536083 0.46840655 0.42695014
0.12105524 0.95781522 0.17255538
0.31979728 0.88879499 0.18441136
0.33483526 0.62573386 0.01191901
0.18777128 0.92601111 0.62935267
0.36902266 0.94350449 0.78300856
0.56204447 0.01551972 0.06351352
0.94841903 0.15086054 0.37339350
0.64098543 0.41742180 0.12998036
0.86357460 0.36212678 0.23512689
0.54376379 0.12219537 0.47926629
0.00851799 0.08122688 0.79621921
0.73136916 0.35411484 0.76296148
0.94904188 0.33082879 0.76978421
0.55298500 0.59734311 0.99463294
0.79931679 0.52799856 0.36212956
0.54120178 0.80457406 0.12337151
0.90920501 0.94880121 0.23891432
0.56383633 0.57536919 0.46552791
0.01401058 0.62104343 0.77241377
0.57685017 0.98794633 0.67869701
0.01200258 0.85290626 0.77014677
0.12144501 0.09664307 0.14937984
0.26521542 0.19351875 0.97588199
0.05007048 0.09269000 0.92886957
0.34444878 0.02158265 0.22802256
0.21082325 0.88862166 0.09296012
0.23221018 0.73306066 0.58932301
0.88580140 0.22847217 0.27462946
0.97187974 0.41017342 0.16047090
0.77214271 0.38373536 0.12403764
0.93160956 0.18692183 0.73150803
0.93610712 0.50577018 0.74589409
0.65856371 0.56648351 0.35959718
0.05846923 0.87390446 0.64218510
0.58652360 0.65049112 0.86947538
0.08814992 0.32794457 0.78064831
0.46808020 0.31547535 0.73461131
0.56101257 0.31589734 0.17305971
0.55534923 0.25889630 0.49600399
0.11080129 0.41057500 0.47856675
0.26346564 0.79510542 0.27767509
0.84537833 0.82668589 0.24444804
0.44652590 0.91854668 0.40171512
0.70094226 0.48411504 0.72600674
0.57690154 0.02400811 0.20139518
0.08311806 0.61354588 0.09731102
0.70404224 0.01862551 0.72343570
0.07834252 0.26363736 0.06595225
0.31910232 0.46826222 0.30694841
0.19048961 0.39265145 0.17626763
0.25290812 0.04138542 0.41135233
0.06280833 0.12147524 0.41024992
0.15588975 0.03225021 0.56991217
0.45892498 0.17899319 0.89249347
0.21435960 0.21969710 0.49633487
0.49830108 0.36213415 0.95006979
0.64177621 0.30114056 0.83129527
0.10878318 0.43076382 0.99465266
0.42882143 0.83702069 0.15956600
0.31732511 0.56017887 0.50061320
0.81708523 0.56723049 0.48189638
0.31787066 0.60927676 0.13219742
0.25273518 0.83649579 0.57649090
0.33611391 0.01861334 0.87541362
0.48002257 0.98359551 0.75118004
0.26839552 0.96022769 0.71463607
0.24560792 0.56731537 0.95006308
0.06253147 0.60649504 0.88592373
0.57934024 0.88927468 0.04281361
0.64127829 0.08145919 0.00953516
0.80839370 0.39742430 0.34411327
0.44266696 0.11679608 0.40622386
0.54138632 0.06371575 0.58779367
0.83936279 0.34575946 0.82872312
0.44100000 0.04916963 0.04085127
0.60689115 0.51276289 0.06751937
0.87190189 0.56792211 0.27919575
0.54665541 0.69500993 0.06745920
0.90440709 0.04680439 0.30227675
0.00257914 0.92223244 0.17194174
0.47611976 0.49607869 0.42368393
0.51225215 0.68786608 0.48203664
0.96028092 0.73839485 0.77265953
0.95519902 0.96401684 0.79421445
0.58671550 0.86793645 0.64637216
0.43709271 0.56913912 0.97276245
0.09624672 0.63033624 0.69807014
0.56111286 0.60479438 0.80708435
0.53554359 0.71498436 0.87442026
0.66151114 0.68040573 0.85575693
0.10874522 0.29513970 0.70748404
0.12360900 0.40082731 0.78809687
0.11513922 0.27504200 0.83689613
0.44442769 0.39399295 0.73488623
0.52703218 0.30713649 0.67871009
0.40411338 0.27010103 0.71026673
0.56363741 0.26495877 0.10716929
0.59421148 0.27636960 0.23661771
0.48285167 0.33380130 0.18787315
0.33523125 0.29111589 0.22956565
0.55631361 0.29538767 0.42247283
0.48876336 0.28559359 0.53552375
0.62215151 0.28300060 0.53704209
0.88713526 0.14872277 0.46580628
0.05210289 0.40934172 0.42124791
0.08030520 0.37893311 0.54807843
0.13093335 0.48851863 0.49400070
0.28238288 0.70114838 0.64602496
0.24339147 0.69503247 0.51812956
0.15535702 0.71860478 0.61304733
0.32416128 0.75208259 0.31369713
0.21863862 0.82792581 0.33761944
0.21696594 0.74046988 0.23669439
0.85667746 0.79685603 0.32060498
0.76437050 0.83046147 0.23105192
0.88304393 0.77776004 0.19088725
0.60040770 0.79501955 0.21579026
0.46707543 0.91830623 0.48128227
0.41753019 0.84374639 0.38624125
0.51696389 0.92539843 0.36030560
0.75559887 0.51231040 0.67220856
0.62837854 0.48248776 0.68801617
0.69651816 0.53619530 0.78888754
0.62878139 0.07659571 0.42272808
0.65517523 0.00432893 0.21719237
0.56208833 0.09818415 0.23269730
0.52986669 0.97119455 0.24117429
0.10422726 0.07338712 0.74058813
0.11146401 0.57564557 0.16411177
0.10818984 0.69131051 0.10087411
0.00125813 0.61540468 0.10209027
0.14145444 0.94597913 0.28067186
0.71127147 0.09535281 0.75133777
0.72715202 0.96741400 0.78319574
0.75460749 0.01007073 0.65924596
0.59989890 0.54305572 0.56489547
0.36444961 0.61498408 0.50160876
0.88277873 0.55465136 0.51107516
0.37737327 0.83625047 0.80869784
0.33993116 0.66000678 0.17911593
0.42975136 0.36207523 0.97589143
0.33683429 0.73352467 0.98612291
0.09406898 0.84734350 0.84589757
0.65164576 0.85200366 0.61585247
0.74575975 0.29190871 0.67127637
0.53654317 0.73571860 0.53140242
0.18626905 0.13596244 0.18115822
0.28709632 0.26460052 0.01279303
0.09555642 0.02271394 0.92741638
0.40427931 0.05455204 0.18356169
0.22215149 0.93108279 0.02356382
0.90713236 0.18845465 0.20582509
0.93967133 0.40669361 0.08435077
0.81202213 0.43082386 0.06987950
0.94899343 0.17482640 0.65149940
0.87645669 0.50922415 0.80199738
0.65963626 0.63922818 0.32044903
0.00931295 0.92911431 0.60671929
0.05469463 0.12754849 0.18598623
0.25228918 0.21415767 0.89644703
0.98534030 0.07098429 0.97555085
0.28096882 0.06968084 0.21086915
0.18851852 0.81214120 0.07403949
0.81128825 0.19831356 0.29563664
0.96687500 0.48945195 0.18276230
0.76648561 0.30918428 0.08674769
0.85224825 0.16819340 0.73996705
0.89856383 0.51708817 0.67344149
0.62018430 0.51458059 0.30694407
0.05433525 0.80509284 0.59840236
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
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
LKU21-V1, Si31C26O39H84 , Relax atom pos
F
normal
400.00000000
644.87300000
0.00001000
38
11
366
-1
-1
546.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-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
70
70
70
140
140
140
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.11000000 0.77000000 0.73000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
T
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 16.00000000 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
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
8.02034667
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
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
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
200
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
F
180
4
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
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
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
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
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
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
31Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
26C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
39O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
84H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
13.40000000 0.00000000 0.00000000
0.00000000 13.40000000 0.00000000
0.00000000 0.00000000 13.40000000
2406.10400000
0.07462687 0.00000000 0.00000000
0.00000000 0.07462687 0.00000000
0.00000000 0.00000000 0.07462687
0.12977773 0.15995500 0.02156786
0.36631207 0.02689204 0.36454882
0.09089390 0.37670404 0.10674434
0.26089167 0.36469481 0.27092424
0.17023001 0.10562023 0.47441334
0.37760492 0.10588674 0.95246896
0.22380688 0.33356221 0.44198765
0.51971290 0.27892060 0.85794877
0.12485027 0.55146937 0.97710497
0.35536083 0.46840655 0.42695014
0.12105524 0.95781522 0.17255538
0.31979728 0.88879499 0.18441136
0.33483526 0.62573386 0.01191901
0.18777128 0.92601111 0.62935267
0.36902266 0.94350449 0.78300856
0.56204447 0.01551972 0.06351352
0.94841903 0.15086054 0.37339350
0.64098543 0.41742180 0.12998036
0.86357460 0.36212678 0.23512689
0.54376379 0.12219537 0.47926629
0.00851799 0.08122688 0.79621921
0.73136916 0.35411484 0.76296148
0.94904188 0.33082879 0.76978421
0.55298500 0.59734311 0.99463294
0.79931679 0.52799856 0.36212956
0.54120178 0.80457406 0.12337151
0.90920501 0.94880121 0.23891432
0.56383633 0.57536919 0.46552791
0.01401058 0.62104343 0.77241377
0.57685017 0.98794633 0.67869701
0.01200258 0.85290626 0.77014677
0.12144501 0.09664307 0.14937984
0.26521542 0.19351875 0.97588199
0.05007048 0.09269000 0.92886957
0.34444878 0.02158265 0.22802256
0.21082325 0.88862166 0.09296012
0.23221018 0.73306066 0.58932301
0.88580140 0.22847217 0.27462946
0.97187974 0.41017342 0.16047090
0.77214271 0.38373536 0.12403764
0.93160956 0.18692183 0.73150803
0.93610712 0.50577018 0.74589409
0.65856371 0.56648351 0.35959718
0.05846923 0.87390446 0.64218510
0.58652360 0.65049112 0.86947538
0.08814992 0.32794457 0.78064831
0.46808020 0.31547535 0.73461131
0.56101257 0.31589734 0.17305971
0.55534923 0.25889630 0.49600399
0.11080129 0.41057500 0.47856675
0.26346564 0.79510542 0.27767509
0.84537833 0.82668589 0.24444804
0.44652590 0.91854668 0.40171512
0.70094226 0.48411504 0.72600674
0.57690154 0.02400811 0.20139518
0.08311806 0.61354588 0.09731102
0.70404224 0.01862551 0.72343570
0.07834252 0.26363736 0.06595225
0.31910232 0.46826222 0.30694841
0.19048961 0.39265145 0.17626763
0.25290812 0.04138542 0.41135233
0.06280833 0.12147524 0.41024992
0.15588975 0.03225021 0.56991217
0.45892498 0.17899319 0.89249347
0.21435960 0.21969710 0.49633487
0.49830108 0.36213415 0.95006979
0.64177621 0.30114056 0.83129527
0.10878318 0.43076382 0.99465266
0.42882143 0.83702069 0.15956600
0.31732511 0.56017887 0.50061320
0.81708523 0.56723049 0.48189638
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