vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 26
20:00:36
LKU21-SHH-V2, Si31C26O39H78 , Relax atom position (test-2)
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
11.63000000 0.00000000 0.00000000
0.00000000 11.63000000 0.00000000
0.00000000 0.00000000 11.63000000
1573.03774700
0.08598452 0.00000000 0.00000000
0.00000000 0.08598452 0.00000000
0.00000000 0.00000000 0.08598452
0.10889577 0.17941077 0.02423781
0.39231267 0.06079455 0.39169791
0.09896175 0.42175441 0.13303158
0.31015656 0.53185541 0.22270140
0.15532822 0.11364837 0.47726249
0.37439961 0.14962987 0.91038559
0.18658714 0.35272787 0.55756399
0.36127877 0.39182036 0.76898082
0.08805865 0.65975528 0.02385943
0.47835589 0.55634138 0.40863859
0.06666474 0.92138627 0.12310120
0.33496861 0.92560004 0.17145974
0.40032721 0.61763183 0.87592324
0.15398781 0.88555032 0.62390217
0.37856172 0.95424173 0.72879165
0.62570336 0.11478926 0.02992759
0.90941622 0.07665198 0.41854731
0.64912725 0.35851946 0.17539612
0.89487369 0.36218970 0.30195044
0.59189442 0.12093653 0.55483729
0.88315309 0.09064717 0.87305030
0.60627590 0.43729706 0.74411810
0.84322813 0.34296231 0.77677932
0.61752412 0.60329187 0.04424076
0.90164041 0.60153463 0.43299826
0.56475163 0.85925391 0.13309867
0.90392927 0.84524310 0.29751663
0.66158129 0.60608271 0.57072808
0.99808072 0.61348103 0.78224844
0.62372286 0.87241124 0.63849291
0.87770508 0.85066307 0.75840029
0.04042720 0.08329410 0.13611927
0.27264517 0.18704777 0.02646171
0.04317631 0.12060101 0.89163285
0.01355893 0.80570611 0.02156339
0.41859863 0.05076443 0.23654751
0.21562727 0.93166106 0.06970311
0.24292273 0.69681281 0.52465704
0.85106167 0.21028716 0.34886520
0.05188524 0.37573151 0.27573636
0.80802483 0.37436184 0.17086939
0.86205044 0.18422853 0.74175368
0.96408063 0.45448959 0.79160515
0.78523563 0.10571595 0.99938280
0.81935962 0.60484978 0.56633160
0.60643420 0.75125017 0.53944039
0.01299172 0.90804402 0.69376922
0.75925177 0.61467352 0.97436198
0.82149224 0.34207753 0.93169231
0.24979052 0.44172623 0.67149208
0.58562330 0.31488209 0.31311121
0.56861110 0.15414472 0.70711500
0.02755656 0.36750835 0.55983364
0.27981002 0.81143171 0.26642876
0.80852614 0.81160310 0.18000928
0.39888425 0.91459663 0.45224448
0.58748886 0.38986925 0.89281249
0.07227230 0.31822444 0.04031312
0.39733328 0.47706192 0.32274855
0.24118197 0.43704128 0.14250889
0.26454638 0.11908308 0.38985868
0.04668921 0.04982799 0.40835430
0.18040580 0.01154035 0.57159570
0.35103812 0.25754766 0.81741805
0.22243143 0.21597445 0.60036773
0.34980920 0.48511005 0.87672229
0.48111016 0.39613263 0.69057951
0.03430208 0.54192379 0.08895856
0.43198823 0.85738157 0.08889102
0.51190713 0.66129083 0.31976621
0.04179753 0.59239890 0.44731103
0.40958408 0.64816116 0.73895393
0.15249212 0.78088729 0.52868722
0.34789856 0.02636608 0.84535845
0.50586496 0.88279350 0.72586556
0.26900980 0.86639326 0.70805223
0.32634348 0.71939843 0.93633910
0.09380918 0.62712248 0.88587364
0.61748142 0.97984824 0.07993787
0.61637892 0.23543340 0.10442094
0.85848853 0.48364789 0.36978962
0.48048450 0.14037550 0.46988995
0.63346836 0.98519703 0.55529219
0.72688102 0.37593696 0.69862134
0.51005668 0.13181029 0.94876229
0.59947942 0.48779760 0.12755595
0.88443475 0.72998372 0.37657834
0.60609528 0.72885544 0.10680395
0.85111573 0.95938977 0.36248479
0.03612674 0.86614793 0.25317180
0.59854786 0.51740148 0.47502249
0.62662136 0.57041161 0.70336952
0.89989580 0.71677542 0.79879926
0.86159189 0.94852059 0.85863661
0.74853603 0.85406699 0.70029437
0.52272751 0.61017515 0.94146283
0.05825480 0.63901161 0.67322058
0.76936885 0.70621583 0.95458042
0.83360464 0.58859686 0.02592707
0.76094128 0.57072694 0.89129887
0.90362924 0.30862236 0.96393293
0.81622256 0.42959222 0.96367984
0.75177634 0.29115905 0.96486526
0.24138077 0.37445771 0.44504962
0.60949451 0.22421826 0.32120527
0.61426295 0.36124408 0.38954714
0.49191039 0.31834512 0.30852514
0.21864423 0.59465393 0.28505112
0.57428767 0.07684061 0.76017902
0.63518180 0.21261913 0.73723082
0.48620728 0.19537535 0.72153566
0.87444092 0.07913120 0.54121776
0.00098887 0.45282922 0.58719781
0.99243420 0.35065467 0.47495775
0.99145530 0.30188534 0.61677581
0.32171174 0.72969939 0.56263934
0.25613757 0.67333909 0.43493965
0.21515462 0.62114653 0.57238173
0.40287688 0.58643786 0.50476141
0.34726793 0.76019735 0.30582814
0.21652288 0.83914550 0.32990457
0.23293523 0.75631988 0.20606165
0.79493413 0.87513151 0.11243786
0.83192429 0.72912450 0.14200687
0.72841703 0.79655155 0.22627400
0.57579369 0.87368020 0.25864210
0.43528501 0.91419913 0.53781412
0.31423761 0.87576900 0.45568879
0.45292278 0.86121051 0.39732720
0.37931054 0.60310152 0.14389174
0.65173312 0.42158805 0.95150022
0.50367383 0.40616241 0.93068988
0.59809983 0.29667245 0.88754807
0.68561233 0.19144939 0.50814912
0.58136376 0.70546893 0.33375793
0.07140224 0.66977119 0.46614625
0.07955379 0.09611189 0.22173608
0.29634856 0.14180438 0.10501174
0.07214980 0.16736628 0.81485956
0.92122782 0.79515849 0.01000557
0.40390035 0.13515164 0.19796438
0.21923215 0.99771450 0.00334486
0.82362848 0.17737591 0.26381500
0.08628496 0.43909378 0.33699037
0.83169164 0.45692709 0.13217831
0.93513289 0.16343592 0.68618502
0.04260989 0.42099765 0.75159554
0.81931307 0.17138875 0.05725614
0.84175247 0.68396774 0.61223552
0.51595315 0.74742654 0.51463079
0.98538078 0.98918726 0.65335428
0.29862673 0.51336999 0.63432944
0.95016985 0.10937422 0.14503386
0.29233258 0.27866650 0.04238841
0.08762015 0.03702363 0.88641317
0.04624619 0.83299191 0.93691927
0.51012249 0.03337276 0.22425358
0.23286422 0.85148501 0.02246222
0.76878523 0.22192712 0.39413869
0.09756299 0.29440412 0.29136037
0.84413264 0.30650458 0.11683482
0.78527212 0.16324760 0.69137525
0.98273748 0.44353354 0.88389980
0.80348634 0.02341871 0.04207671
0.84552885 0.53191497 0.62040569
0.65533383 0.78248569 0.46397120
0.04833616 0.93920018 0.77638493
0.18349750 0.48198441 0.72488941
0.10055693 0.22657438 0.46256502
0.27846684 0.20209255 0.66153494
0.38568911 0.04118078 0.63862558
0.44509989 0.72324312 0.72542074
0.20261204 0.66661276 0.07641030
0.37036049 0.76262485 0.99554331
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
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 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 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
LKU21-SHH-V2, Si31C26O39H78 , Relax atom
F
normal
400.00000000
644.87300000
0.00001000
38
11
360
-1
-1
540.00000000
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
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
60
60
60
120
120
120
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
5.42426809
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
174
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
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
78H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
11.63000000 0.00000000 0.00000000
0.00000000 11.63000000 0.00000000
0.00000000 0.00000000 11.63000000
1573.03774700
0.08598452 0.00000000 0.00000000
0.00000000 0.08598452 0.00000000
0.00000000 0.00000000 0.08598452
0.10889577 0.17941077 0.02423781
0.39231267 0.06079455 0.39169791
0.09896175 0.42175441 0.13303158
0.31015656 0.53185541 0.22270140
0.15532822 0.11364837 0.47726249
0.37439961 0.14962987 0.91038559
0.18658714 0.35272787 0.55756399
0.36127877 0.39182036 0.76898082
0.08805865 0.65975528 0.02385943
0.47835589 0.55634138 0.40863859
0.06666474 0.92138627 0.12310120
0.33496861 0.92560004 0.17145974
0.40032721 0.61763183 0.87592324
0.15398781 0.88555032 0.62390217
0.37856172 0.95424173 0.72879165
0.62570336 0.11478926 0.02992759
0.90941622 0.07665198 0.41854731
0.64912725 0.35851946 0.17539612
0.89487369 0.36218970 0.30195044
0.59189442 0.12093653 0.55483729
0.88315309 0.09064717 0.87305030
0.60627590 0.43729706 0.74411810
0.84322813 0.34296231 0.77677932
0.61752412 0.60329187 0.04424076
0.90164041 0.60153463 0.43299826
0.56475163 0.85925391 0.13309867
0.90392927 0.84524310 0.29751663
0.66158129 0.60608271 0.57072808
0.99808072 0.61348103 0.78224844
0.62372286 0.87241124 0.63849291
0.87770508 0.85066307 0.75840029
0.04042720 0.08329410 0.13611927
0.27264517 0.18704777 0.02646171
0.04317631 0.12060101 0.89163285
0.01355893 0.80570611 0.02156339
0.41859863 0.05076443 0.23654751
0.21562727 0.93166106 0.06970311
0.24292273 0.69681281 0.52465704
0.85106167 0.21028716 0.34886520
0.05188524 0.37573151 0.27573636
0.80802483 0.37436184 0.17086939
0.86205044 0.18422853 0.74175368
0.96408063 0.45448959 0.79160515
0.78523563 0.10571595 0.99938280
0.81935962 0.60484978 0.56633160
0.60643420 0.75125017 0.53944039
0.01299172 0.90804402 0.69376922
0.75925177 0.61467352 0.97436198
0.82149224 0.34207753 0.93169231
0.24979052 0.44172623 0.67149208
0.58562330 0.31488209 0.31311121
0.56861110 0.15414472 0.70711500
0.02755656 0.36750835 0.55983364
0.27981002 0.81143171 0.26642876
0.80852614 0.81160310 0.18000928
0.39888425 0.91459663 0.45224448
0.58748886 0.38986925 0.89281249
0.07227230 0.31822444 0.04031312
0.39733328 0.47706192 0.32274855
0.24118197 0.43704128 0.14250889
0.26454638 0.11908308 0.38985868
0.04668921 0.04982799 0.40835430
0.18040580 0.01154035 0.57159570
0.35103812 0.25754766 0.81741805
0.22243143 0.21597445 0.60036773
0.34980920 0.48511005 0.87672229
0.48111016 0.39613263 0.69057951
0.03430208 0.54192379 0.08895856
0.43198823 0.85738157 0.08889102
0.51190713 0.66129083 0.31976621
0.04179753 0.59239890 0.44731103
0.40958408 0.64816116 0.73895393
0.15249212 0.78088729 0.52868722
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