vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 04 25
21:00:25
Optical spectra, MC-H30, from job 697
0
Normal
Normal (blocked Davidson)
F
1
11
1
200
2
-1
0.00001000
0
0
400.00000000
1896
3000
1.11000000 0.73000000 0.32000000
Auto
0
0.05000000
1
F
F
T
0.10000000
1
13.99000000 0.00000000 0.00000000
0.00000000 13.99000000 0.00000000
0.00000000 0.00000000 13.99000000
2738.12419900
0.07147963 0.00000000 0.00000000
0.00000000 0.07147963 0.00000000
0.00000000 0.00000000 0.07147963
0.07691028 0.05031640 0.04960182
0.23979655 0.13436364 0.36198342
0.18046013 0.26747618 0.20849470
0.26033587 0.04708039 0.92372305
0.14493250 0.16639942 0.63268576
0.33843200 0.16864004 0.75281894
0.02864178 0.36242132 0.97910178
0.19047778 0.42236525 0.35095945
0.04682696 0.52580186 0.11961708
0.08389586 0.53955173 0.64574293
0.23726067 0.49262643 0.80760749
0.12119021 0.68334067 0.98861055
0.29084234 0.81097823 0.45081514
0.13128994 0.84953699 0.12629792
0.27457148 0.93144915 0.28443924
0.13606589 0.73513263 0.58159574
0.24009341 0.87591727 0.78951134
0.44632722 0.03205201 0.03950276
0.36537516 0.23357180 0.10174358
0.52790519 0.32228849 0.20608393
0.43939380 0.20336341 0.43304964
0.62502625 0.01409247 0.89780196
0.64010135 0.17923070 0.74937177
0.36864997 0.40535098 0.97087160
0.60602766 0.53387255 0.23146930
0.32941610 0.43005107 0.52477316
0.54931985 0.64102007 0.73695404
0.41255235 0.74731026 0.98448666
0.56401384 0.69085917 0.37450859
0.44327024 0.85714810 0.17163254
0.48249660 0.79477002 0.53432282
0.61167302 0.78842925 0.88575228
0.90869131 0.13153200 0.28521562
0.69064717 0.33467655 0.08256291
0.83858331 0.30746920 0.19842325
0.75210673 0.04627215 0.40703685
0.91699178 0.04448559 0.90238935
0.94401848 0.19855471 0.74660740
0.57727958 0.48269848 0.97201483
0.89995840 0.41411789 0.37290443
0.93103803 0.60935524 0.29991507
0.71626887 0.40675387 0.48140340
0.71119314 0.60402249 0.59104789
0.88030484 0.60212393 0.72654231
0.78636065 0.75789308 0.01274345
0.97459760 0.76043665 0.43722533
0.77803575 0.91859891 0.16142355
0.98212348 0.88628403 0.25858580
0.95506919 0.75982746 0.87407584
0.81736781 0.91068011 0.56689210
0.08793059 0.93455004 0.05913703
0.16247923 0.19807656 0.30264391
0.06338859 0.09611881 0.16155795
0.22716364 0.36312158 0.25895934
0.25745815 0.21509712 0.14024470
0.07997145 0.30045830 0.15585475
0.18507532 0.09246055 0.46010951
0.98057573 0.17691845 0.36317995
0.11396656 0.04016166 0.61801417
0.31341046 0.13043717 0.86086001
0.16470076 0.18358279 0.51271025
0.33459459 0.28431351 0.74338107
0.45177995 0.12673133 0.72795508
0.24815690 0.13298794 0.68545843
0.17393740 0.08670010 0.99364600
0.97754264 0.07670048 0.99446710
0.06857381 0.26980196 0.05496749
0.19591590 0.53897755 0.32609656
0.99347700 0.43745922 0.06533808
0.30823219 0.71884685 0.37685311
0.26520817 0.55676081 0.24878702
0.20349714 0.71967110 0.35211040
0.07781003 0.38242707 0.35164800
0.00792592 0.40109901 0.42768512
0.17438831 0.28882749 0.65099673
0.14503675 0.41789051 0.84060087
0.08160636 0.43163971 0.59806062
0.25926191 0.59518916 0.87290307
0.31975767 0.47538459 0.71418246
0.14978939 0.54104647 0.73826808
0.14326683 0.36697064 0.93450646
0.96005405 0.27944920 0.91616506
0.04592491 0.62202958 0.05176001
0.23920933 0.89681849 0.39043462
0.17130844 0.76395698 0.05768237
0.27449678 0.04750389 0.29430484
0.38169778 0.89189697 0.26332205
0.21360793 0.89822571 0.19241516
0.23776845 0.77821648 0.54827020
0.05623172 0.78521307 0.51551182
0.12338431 0.62000015 0.57038985
0.26542350 0.78608336 0.86544058
0.12832044 0.75136843 0.70031464
0.21128182 0.97057849 0.85096641
0.32802549 0.90138869 0.71900109
0.13652740 0.85213453 0.73165125
0.19455113 0.59293262 0.95684854
0.06557101 0.73666876 0.90073257
0.48173810 0.95402494 0.11864540
0.56061649 0.28846414 0.31623014
0.42425320 0.13463853 0.08954288
0.40162554 0.48367577 0.36991292
0.59058067 0.28304260 0.11447279
0.41852508 0.29499800 0.18643822
0.52332779 0.19363551 0.34536503
0.33197088 0.19994733 0.39000678
0.62568860 0.07719824 0.80220627
0.46262765 0.31223919 0.48016260
0.64723733 0.27493286 0.81620920
0.74994523 0.16210997 0.69516074
0.53022500 0.19214601 0.68922947
0.53609926 0.04301510 0.96584096
0.34636319 0.99870743 0.98801448
0.36112053 0.29297523 0.00276258
0.48537233 0.41730518 0.95703655
0.54014900 0.59982689 0.30390843
0.62348631 0.58203313 0.12261158
0.54449552 0.43710985 0.21665246
0.39760255 0.51195742 0.47204562
0.24219036 0.40170204 0.45260770
0.39048206 0.33088953 0.55688251
0.51798415 0.56320783 0.82364560
0.27939627 0.48396427 0.61728516
0.59489327 0.73684288 0.78261295
0.62140510 0.58759846 0.66442894
0.44592122 0.66547323 0.67946608
0.32126899 0.42063025 0.86687481
0.33147525 0.47682836 0.05405855
0.54488215 0.79181944 0.31415504
0.38943159 0.79395091 0.08957120
0.71771452 0.88589681 0.33247929
0.69898819 0.86521305 0.23443715
0.52393125 0.77744203 0.21172491
0.49682839 0.69849268 0.46884878
0.39332199 0.85325391 0.48872558
0.45781447 0.76659022 0.64985405
0.62332433 0.90238099 0.86784124
0.52578302 0.76780949 0.96112928
0.36749922 0.80506091 0.88892559
0.75307758 0.03089240 0.15025844
0.82365371 0.20451061 0.24844839
0.77167612 0.25584259 0.04257022
0.90859353 0.36830703 0.26654659
0.86544888 0.29340743 0.08060716
0.73858219 0.36953775 0.18433795
0.84956979 0.04776501 0.34179477
0.66796224 0.97703973 0.35596472
0.77737264 0.00507923 0.51359749
0.94849438 0.09859563 0.80593505
0.70102966 0.14873988 0.42248782
0.98126396 0.29189161 0.81186003
0.02976763 0.18772924 0.66671890
0.82946469 0.23244653 0.71995115
0.80022704 0.06714209 0.89213115
0.72616573 0.03876960 0.96133283
0.67011986 0.42242474 0.00814311
0.87460614 0.52625322 0.36138963
0.54593553 0.56654159 0.05341341
0.00007159 0.66224061 0.37949234
0.99201984 0.55490338 0.21816810
0.85652994 0.68740365 0.25946916
0.82113589 0.36663348 0.44377283
0.66293086 0.33193370 0.55280883
0.83804157 0.51134646 0.78902284
0.73901957 0.50636868 0.53861217
0.91252654 0.68977858 0.79430943
0.97196106 0.56362767 0.66872138
0.79841161 0.64375502 0.65596458
0.99085324 0.46075967 0.89350398
0.61102374 0.52926042 0.86603076
0.78394085 0.66727180 0.08638433
0.96427156 0.84998666 0.36653432
0.75980418 0.85937188 0.06249607
0.95866112 0.10709091 0.17705646
0.04811634 0.80958471 0.19761988
0.88547557 0.90043072 0.19726568
0.87151382 0.74289750 0.49637788
0.67405739 0.66539710 0.41603042
0.67837028 0.69280363 0.51768088
0.93493631 0.86751332 0.82162986
0.81138043 0.82794987 0.48130061
0.95706160 0.93202915 0.90249868
0.94922478 0.98118669 0.66753504
0.93523082 0.91325094 0.58858233
0.89431563 0.75870615 0.97198824
0.70977681 0.74168495 0.92671138
0.45817196 0.12224094 0.49744235
0.38521876 0.64662079 0.98612667
0.56532958 0.85940150 0.53981514
0.76402384 0.89306444 0.65612561
0.32524586 0.55209399 0.28669997
0.18948926 0.64960846 0.35576209
0.13327572 0.01663425 0.55440524
0.95597171 0.93573871 0.72291222
0.37255670 0.84970441 0.70164300
0.03522034 0.97609496 0.26944661
0.14608013 0.49985000 0.14135770
0.74627738 0.05544794 0.08477606
0.45961300 0.51999652 0.35124021
0.04803061 0.45617551 0.84699333
0.23786228 0.30030021 0.68532474
0.27775416 0.51925625 0.03827082
0.70450708 0.53208013 0.26694951
0.65555125 0.42891323 0.39784593
0.64457496 0.16249540 0.38334680
0.59591671 0.31886118 0.53709537
0.04599434 0.19460724 0.34464201
0.04588649 0.01785830 0.63663203
0.77073275 0.51038676 0.80696495
0.92892231 0.45729850 0.85914722
0.59101921 0.31573878 0.81223314
0.33884984 0.33335677 0.79607652
0.83160400 0.67973889 0.19325222
0.72061221 0.63640459 0.09525301
0.13410075 0.34878540 0.63201606
0.04939347 0.41987805 0.53571111
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
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
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
Optical spectra, MC-H30, from job 697
F
normal
400.00000000
605.39200000
0.00001000
38
10
1896
-1
-1
1046.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
0
11
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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
0.00000000
0.00000000
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
0
-1
0
0
0.00000000
0.00010000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.32000000
3000
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
T
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
0.00000000 0.00000000 0.00000000
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
7.60590055
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
216
3
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
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
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
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
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
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
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
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
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
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
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
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
type
atomspertype
element
mass
valence
pseudopotential
50Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
136O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
30H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
13.99000000 0.00000000 0.00000000
0.00000000 13.99000000 0.00000000
0.00000000 0.00000000 13.99000000
2738.12419900
0.07147963 0.00000000 0.00000000
0.00000000 0.07147963 0.00000000
0.00000000 0.00000000 0.07147963
0.07691028 0.05031640 0.04960182
0.23979655 0.13436364 0.36198342
0.18046013 0.26747618 0.20849470
0.26033587 0.04708039 0.92372305
0.14493250 0.16639942 0.63268576
0.33843200 0.16864004 0.75281894
0.02864178 0.36242132 0.97910178
0.19047778 0.42236525 0.35095945
0.04682696 0.52580186 0.11961708
0.08389586 0.53955173 0.64574293
0.23726067 0.49262643 0.80760749
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