vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 25
23:02:16
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
0
0.00001000
-0.02000000
100
2
0
10
400.00000000
2.00000000
298.00000000
-3.00000000
1.11000000 0.77000000 0.73000000 0.32000000
Auto
1
0.20000000
-1
F
F
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
0.16917212 0.18576768 0.01251393
0.42689565 0.06874031 0.39928567
0.12681480 0.43302890 0.15458500
0.37634431 0.35112167 0.26899494
0.16046627 0.14404857 0.50696922
0.39292109 0.10583517 0.85625306
0.09902365 0.43297025 0.60809772
0.34932519 0.36377902 0.72499459
0.17605859 0.66742814 0.00740732
0.39769969 0.60013102 0.38166282
0.08568996 0.92340883 0.12480893
0.29917786 0.82744408 0.22416681
0.42433632 0.59440443 0.86342793
0.06643188 0.90709353 0.63129351
0.33169727 0.84569952 0.74924021
0.61807319 0.18689626 0.97103757
0.92090034 0.06752663 0.39088217
0.58322463 0.44284394 0.09300611
0.85039556 0.37377254 0.27267513
0.68544860 0.09836910 0.54082514
0.89415352 0.06160971 0.88922807
0.61136875 0.39947976 0.60459569
0.83566286 0.32571596 0.76644047
0.65057570 0.68804617 0.98237794
0.92371461 0.63549991 0.35114716
0.54482199 0.92514584 0.08773459
0.82936108 0.85547130 0.21793592
0.66686551 0.66545425 0.48126879
0.91140776 0.56391577 0.90261049
0.58511907 0.88777630 0.67224737
0.81096927 0.80105320 0.79641515
0.13948252 0.08699065 0.13856992
0.42196023 0.19154733 0.28818366
0.43660288 0.39036302 0.13298519
0.20312799 0.43954842 0.73448547
0.33779824 0.17355110 0.99120000
0.06275285 0.11987627 0.90005372
0.33307363 0.66499130 0.25379554
0.14343175 0.84011015 0.98864660
0.36350004 0.94152003 0.32000040
0.12618360 0.83671030 0.25315311
0.16362062 0.70052592 0.49528809
0.07848554 0.60331433 0.56014942
0.87678447 0.21470012 0.32618820
0.98399772 0.40410002 0.20439665
0.71057945 0.40201809 0.18743347
0.85938630 0.09110935 0.53598984
0.84670491 0.13791818 0.74734181
0.64462792 0.25047197 0.56394131
0.87675144 0.39050305 0.91454118
0.96112196 0.38294545 0.67908532
0.76141675 0.12748668 0.94102258
0.65030309 0.86748851 0.20611314
0.82083734 0.72353288 0.43574481
0.63147778 0.77130437 0.58295055
0.93022274 0.85907138 0.70614991
0.81973555 0.64791871 0.00841926
0.13972999 0.35398851 0.01429173
0.44704329 0.44337547 0.37551665
0.21510774 0.36676883 0.27794239
0.32915973 0.10177724 0.53462681
0.09301432 0.06584976 0.38379643
0.06750330 0.08064678 0.62217879
0.32371751 0.18658928 0.72570545
0.14582855 0.32077330 0.48182538
0.41670838 0.42263452 0.85825529
0.44180065 0.42155790 0.59629403
0.13501463 0.60365871 0.15003060
0.37273578 0.86633663 0.08012392
0.27357926 0.60620918 0.50306215
0.10784745 0.65104093 0.37257191
0.35357788 0.67365320 0.73966132
0.07005125 0.80474667 0.49337891
0.38428863 0.92980466 0.87756594
0.41849084 0.91037540 0.63955482
0.16872264 0.86741070 0.75355103
0.34992071 0.64672385 0.00276802
0.08714201 0.58649124 0.88963535
0.54626303 0.10296354 0.09739782
0.61473947 0.36325053 0.95805549
0.86275374 0.47981962 0.39196674
0.59476549 0.02567270 0.42246009
0.65903670 0.02784603 0.67289829
0.67751072 0.40063768 0.74897659
0.54590877 0.13931490 0.83978057
0.56851846 0.61362603 0.09409247
0.88026684 0.69223183 0.20568276
0.62161053 0.85853329 0.96290791
0.85858256 0.91356940 0.36208265
0.91798727 0.94096188 0.11017454
0.54048988 0.69437312 0.38040783
0.70025573 0.49992875 0.50943536
0.84169948 0.63163305 0.77728978
0.86902167 0.88221755 0.92067988
0.63736496 0.83468417 0.80292507
0.58982169 0.62547109 0.85148744
0.42605878 0.95826871 0.25178371
0.14139707 0.91675943 0.29758863
0.96658081 0.22478667 0.29727523
0.99253394 0.47663222 0.26443067
0.76569100 0.40128495 0.10931819
0.61019504 0.22111306 0.64618258
0.00286069 0.29989825 0.69716513
0.76547977 0.08185666 0.02631348
0.54121218 0.76258159 0.55638902
0.96966988 0.89041931 0.78561500
0.29677497 0.99935760 0.28832139
0.13892982 0.78614614 0.33199387
0.78428877 0.20189539 0.34544938
0.02337812 0.33941830 0.26038008
0.72016052 0.49502806 0.20536892
0.73006822 0.26774752 0.59720389
0.92941859 0.34845712 0.59632444
0.76173173 0.18078570 0.86209759
0.61690003 0.70522559 0.65053349
0.96678519 0.77247042 0.70889130
0.30793983 0.91885046 0.39264376
0.03510242 0.83499650 0.27797721
0.85548109 0.17623345 0.24281437
0.96839046 0.33754751 0.13969804
0.65852827 0.39311097 0.26701747
0.55893745 0.24225688 0.52521756
0.99251470 0.42667111 0.75655193
0.80685988 0.19709880 0.98665016
0.65599871 0.83536542 0.51686856
0.88810338 0.83749812 0.62461352
0.42408776 0.88051986 0.35913137
0.11707311 0.75938860 0.19963859
0.88893674 0.24990887 0.41247777
0.94642802 0.46298822 0.14032502
0.69180917 0.30949988 0.17451039
0.67475875 0.27130397 0.47774467
0.91155576 0.46070707 0.65660402
0.71683189 0.05298605 0.90455824
0.71919059 0.77542882 0.61827921
0.88749379 0.94194207 0.69596385
0.12079940 0.98156326 0.38645136
0.46708658 0.90039643 0.89775592
0.89741084 0.02810284 0.11901413
0.78453401 0.49687790 0.54268382
0.94771326 0.84515605 0.94532549
0.11994615 0.10372435 0.30644351
0.33121514 0.91296574 0.94698463
0.89689489 0.91657257 0.03137792
0.70318465 0.46099286 0.42818831
0.80869401 0.87272674 0.98854842
0.05274945 0.09999128 0.10530053
0.32975717 0.18072554 0.30180198
0.43459889 0.47493097 0.17309240
0.15782862 0.40447552 0.80948595
0.37181128 0.12423882 0.06304733
0.01724377 0.19893724 0.92009115
0.26320664 0.67897773 0.31551027
0.22148926 0.88123595 0.96063839
0.22285066 0.75440105 0.44682368
0.14199073 0.61407904 0.62849668
0.88641178 0.02181481 0.59204415
0.76258107 0.10570742 0.72324228
0.80512393 0.37848824 0.97361875
0.66557867 0.80400916 0.13951981
0.84598003 0.65991912 0.49953326
0.82793008 0.70956121 0.93893951
0.21806348 0.04789312 0.10567221
0.48174384 0.22983795 0.34895277
0.48756411 0.31382944 0.15147984
0.21957962 0.53039449 0.75176898
0.37364397 0.25985600 0.99595740
0.07157319 0.04432099 0.95561122
0.41962095 0.69875939 0.24691822
0.07999536 0.84994203 0.92016244
0.18886173 0.73462568 0.57922251
0.08616730 0.56383020 0.47646789
0.89334691 0.17257733 0.56910033
0.90816862 0.11708333 0.68045991
0.95176194 0.34663759 0.94758311
0.67135663 0.95900623 0.20916433
0.77835459 0.72306337 0.35220181
0.78174761 0.56232632 0.01803055
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
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
unknown system
F
normal
400.00000000
644.87300000
0.00001000
38
12
364
-1
-1
544.00000000
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-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
100
0
0
2
0.00000000
-0.02000000
0
2.00000000
-3.00000000
1.00000000
298.00000000
298.00000000
10
1
256
16.00000000
0
0.00001000
0
1.11000000 0.77000000 0.73000000 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 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
5.30237443
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
60
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
178
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
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
82H 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
0.16917212 0.18576768 0.01251393
0.42689565 0.06874031 0.39928567
0.12681480 0.43302890 0.15458500
0.37634431 0.35112167 0.26899494
0.16046627 0.14404857 0.50696922
0.39292109 0.10583517 0.85625306
0.09902365 0.43297025 0.60809772
0.34932519 0.36377902 0.72499459
0.17605859 0.66742814 0.00740732
0.39769969 0.60013102 0.38166282
0.08568996 0.92340883 0.12480893
0.29917786 0.82744408 0.22416681
0.42433632 0.59440443 0.86342793
0.06643188 0.90709353 0.63129351
0.33169727 0.84569952 0.74924021
0.61807319 0.18689626 0.97103757
0.92090034 0.06752663 0.39088217
0.58322463 0.44284394 0.09300611
0.85039556 0.37377254 0.27267513
0.68544860 0.09836910 0.54082514
0.89415352 0.06160971 0.88922807
0.61136875 0.39947976 0.60459569
0.83566286 0.32571596 0.76644047
0.65057570 0.68804617 0.98237794
0.92371461 0.63549991 0.35114716
0.54482199 0.92514584 0.08773459
0.82936108 0.85547130 0.21793592
0.66686551 0.66545425 0.48126879
0.91140776 0.56391577 0.90261049
0.58511907 0.88777630 0.67224737
0.81096927 0.80105320 0.79641515
0.13948252 0.08699065 0.13856992
0.42196023 0.19154733 0.28818366
0.43660288 0.39036302 0.13298519
0.20312799 0.43954842 0.73448547
0.33779824 0.17355110 0.99120000
0.06275285 0.11987627 0.90005372
0.33307363 0.66499130 0.25379554
0.14343175 0.84011015 0.98864660
0.36350004 0.94152003 0.32000040
0.12618360 0.83671030 0.25315311
0.16362062 0.70052592 0.49528809
0.07848554 0.60331433 0.56014942
0.87678447 0.21470012 0.32618820
0.98399772 0.40410002 0.20439665
0.71057945 0.40201809 0.18743347
0.85938630 0.09110935 0.53598984
0.84670491 0.13791818 0.74734181
0.64462792 0.25047197 0.56394131
0.87675144 0.39050305 0.91454118
0.96112196 0.38294545 0.67908532
0.76141675 0.12748668 0.94102258
0.65030309 0.86748851 0.20611314
0.82083734 0.72353288 0.43574481
0.63147778 0.77130437 0.58295055
0.93022274 0.85907138 0.70614991
0.81973555 0.64791871 0.00841926
0.13972999 0.35398851 0.01429173
0.44704329 0.44337547 0.37551665
0.21510774 0.36676883 0.27794239
0.32915973 0.10177724 0.53462681
0.09301432 0.06584976 0.38379643
0.06750330 0.08064678 0.62217879
0.32371751 0.18658928 0.72570545
0.14582855 0.32077330 0.48182538
0.41670838 0.42263452 0.85825529
0.44180065 0.42155790 0.59629403
0.13501463 0.60365871 0.15003060
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