vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 07 01
22:19:42
Optical spectra LSDA+U ,O(s)=13eV, MC-H8, H=3.7% from job 765
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.32000000
Auto
0
0.05000000
1
0
F
T
1
T
2
-1 0 -1
0.00000000 13.00000000 0.00000000
0.00000000 0.00000000 0.00000000
14.53239810 0.70956831 -0.09175054
-0.70948984 14.53268419 0.01464200
0.09235541 -0.01015033 14.54970335
3080.27137497
0.06864538 0.00335172 -0.00043339
-0.00335135 0.06864673 0.00006916
0.00043625 -0.00004795 0.06872712
0.06657377 0.11027909 0.00530244
0.23237692 0.09610629 0.38245829
0.06932061 0.19522522 0.20511423
0.24545170 0.07560730 0.89811118
0.11075154 0.23925588 0.59528051
0.26782119 0.22802827 0.74406876
0.28844860 0.37539849 0.33686861
0.05200836 0.58914905 0.15973219
0.25861898 0.55659304 0.22332421
0.12849325 0.43082096 0.49058615
0.24113356 0.38374555 0.89428770
0.10205695 0.61288811 0.61750706
0.07448067 0.74387886 0.00595837
0.25114418 0.74353468 0.34549645
0.09780828 0.92795631 0.10695714
0.26379301 0.93371087 0.23677518
0.06943204 0.77199534 0.46922512
0.22624107 0.70821351 0.85882564
0.03239785 0.92661237 0.62084426
0.21628702 0.91041925 0.76500220
0.43732174 0.05261948 0.98841915
0.45284462 0.23109773 0.13016045
0.63985690 0.25249578 0.24706551
0.36989859 0.03705064 0.51621557
0.45119486 0.19258722 0.62684048
0.60639553 0.24406715 0.76406423
0.41864736 0.41894663 0.01717591
0.59400281 0.42302811 0.37647586
0.54861470 0.60441392 0.24503693
0.43146357 0.35580780 0.49360420
0.57359261 0.42701632 0.86634286
0.58389671 0.59135824 0.73125828
0.40242046 0.71116883 0.00300375
0.43739883 0.88844700 0.12093445
0.60200792 0.88137620 0.25250170
0.43449971 0.76827358 0.45124389
0.56939653 0.75055775 0.87096073
0.53390567 0.92923987 0.74681696
0.74069048 0.12801507 0.98361102
0.93182290 0.07130173 0.41281839
0.75140402 0.32806434 0.08232592
0.72240810 0.09756716 0.46930450
0.91410400 0.08971322 0.85295064
0.72545597 0.27556475 0.58748290
0.91165447 0.24254304 0.69605674
0.91934356 0.45242624 0.43995062
0.72816311 0.60096638 0.12398616
0.87719100 0.59712776 0.28182787
0.85931586 0.39374676 0.84939544
0.76103164 0.59259755 0.60696855
0.92456688 0.63939571 0.73769995
0.74288046 0.77777930 0.99233688
0.76074335 0.95343324 0.12678268
0.94050040 0.91383613 0.25996423
0.73586095 0.74914849 0.46943886
0.91625192 0.79977316 0.87722060
0.72249670 0.92414165 0.60328275
0.05208314 0.00655593 0.04305865
0.20951210 0.18712813 0.31471534
0.05161288 0.17830842 0.09533595
0.31641305 0.32305145 0.22944090
0.37079552 0.23417800 0.21660067
0.17525346 0.15273007 0.22462146
0.14827098 0.09402676 0.46351229
0.94856003 0.05770467 0.52714714
0.03159453 0.03604430 0.58195402
0.27850701 0.14826499 0.82097301
0.13601714 0.19287128 0.49137395
0.25715566 0.32533696 0.79951483
0.35597541 0.22371773 0.67608760
0.17782881 0.21031475 0.67949761
0.16937766 0.12129835 0.96519610
0.99712819 0.12746709 0.91889823
0.07198159 0.30285244 0.23414360
0.29985418 0.47662771 0.28918562
0.00616367 0.51605945 0.08464461
0.27007065 0.65272715 0.28179800
0.30429145 0.54064529 0.11519306
0.14847899 0.55090257 0.20207584
0.19828274 0.39964754 0.40551719
0.03122143 0.45065806 0.43706653
0.12575851 0.34543316 0.56297438
0.31472192 0.47755880 0.56747957
0.13887679 0.52181636 0.56057783
0.21652228 0.63074707 0.76969917
0.49447174 0.71354613 0.62313881
0.18527109 0.67111468 0.67760997
0.18467427 0.31212322 0.96587808
0.87637358 0.33428694 0.94744609
0.07025779 0.67809508 0.09547894
0.25301472 0.82961093 0.27514585
0.11858767 0.83956190 0.04246798
0.23749829 0.00191863 0.32264944
0.36634407 0.93932750 0.19159987
0.19465387 0.95803657 0.15244069
0.15125648 0.74838493 0.39747733
0.98017581 0.81949157 0.41011357
0.06198465 0.68247280 0.53733282
0.23010375 0.80882016 0.80756867
0.07290796 0.85704532 0.54263167
0.20043382 0.98692251 0.84494764
0.33439508 0.95333396 0.74699280
0.12100277 0.92114023 0.69835585
0.13291007 0.70183427 0.92073473
0.97119560 0.76218229 0.96716320
0.47479139 0.96410140 0.04590552
0.69387808 0.16455387 0.30173397
0.44900114 0.14394254 0.05652944
0.59966111 0.32864998 0.31715727
0.72830455 0.28794849 0.18668424
0.55348592 0.22064572 0.18171949
0.51872386 0.02008491 0.29174728
0.33112856 0.10624076 0.43510374
0.40717931 0.94828601 0.45115097
0.67757679 0.17765360 0.82769114
0.44799299 0.09201519 0.57625844
0.55726000 0.32307665 0.82718145
0.67182970 0.29170686 0.68478943
0.52926827 0.18739723 0.70670718
0.46296926 0.04374878 0.87357276
0.32764710 0.04577340 0.96722964
0.44742537 0.32301795 0.06729783
0.57836933 0.50738570 0.30139724
0.38313700 0.47476211 0.11330260
0.51809192 0.65475076 0.34455285
0.63742437 0.62981509 0.18310349
0.45564046 0.63341346 0.17801558
0.50840377 0.42155519 0.44774274
0.36160507 0.33198009 0.40923261
0.47536041 0.26661445 0.54485285
0.54789533 0.49994940 0.78434858
0.38240917 0.40476448 0.58567704
0.61179878 0.67064226 0.80435273
0.67303374 0.56581938 0.67010936
0.48970292 0.62227741 0.66607421
0.51211792 0.44873079 0.95817421
0.33929661 0.41166407 0.93997300
0.46573913 0.63785840 0.07351557
0.66349311 0.79389430 0.29975545
0.38668308 0.80526452 0.06261412
0.55805241 0.93991332 0.34000661
0.67317015 0.94499226 0.19458517
0.52480215 0.84683260 0.17821944
0.48518335 0.75129555 0.34765822
0.32588528 0.75077993 0.43018114
0.49450220 0.69750492 0.52232740
0.54395699 0.83514473 0.80448754
0.45173710 0.87091387 0.50041941
0.54769455 0.01834748 0.82043211
0.62852502 0.93138693 0.67487135
0.42280160 0.91588061 0.69736424
0.47767161 0.71322944 0.92072708
0.30874507 0.69123128 0.93749869
0.74523715 0.05121519 0.06839749
0.99108735 0.15608081 0.36014715
0.74135740 0.23322968 0.02339920
0.87923455 0.34928495 0.42565032
0.98252126 0.13947297 0.25809922
0.82444961 0.10213285 0.42438237
0.64662935 0.12100350 0.38162191
0.70386043 0.99942982 0.52042904
0.90266132 0.14732800 0.75654579
0.70112307 0.17330107 0.54845200
0.90348361 0.32548917 0.77252556
0.00649999 0.23611587 0.63737318
0.83538067 0.26854893 0.61518262
0.82370543 0.09932749 0.91646862
0.64459671 0.13327318 0.91589793
0.69068496 0.42562929 0.10720885
0.87926285 0.51493626 0.35667006
0.70823407 0.51113412 0.05428995
0.81513417 0.68660495 0.32386493
0.98147873 0.61475167 0.24427041
0.81141655 0.57565798 0.19420408
0.89955207 0.50096820 0.54359115
0.68801658 0.42562232 0.44928227
0.68718120 0.33004944 0.49114933
0.88549866 0.57605365 0.82758093
0.80394968 0.48927640 0.57730145
0.94076445 0.74211206 0.78315601
0.01690879 0.59592339 0.69103840
0.84063287 0.64907153 0.66263441
0.74826835 0.41147307 0.82126757
0.68600031 0.43721443 0.89874051
0.75591894 0.68418650 0.05404517
0.96299652 0.80847172 0.31139721
0.76331736 0.86803312 0.05462877
0.94169358 0.98231187 0.34764864
0.02688739 0.91006391 0.19082156
0.85173581 0.94003878 0.19453664
0.83640669 0.72663341 0.41459188
0.65746768 0.79830512 0.40151208
0.71825797 0.65040398 0.52059366
0.95136742 0.91071561 0.88236306
0.73516657 0.82354378 0.55411454
0.92795129 0.98126627 0.81189615
0.91617536 0.88952396 0.62435639
0.82949193 0.94612355 0.65499944
0.80839975 0.78239091 0.90125481
0.63917416 0.78107278 0.95191797
0.99876602 0.43257953 0.14168975
0.17358204 0.36483723 0.05243360
0.84188665 0.38062407 0.03171353
0.36101346 0.55625009 0.53360911
0.18582095 0.47905450 0.87811534
0.28500735 0.00918914 0.58250306
0.92917086 0.48591508 0.84105512
0.21585757 0.33172375 0.09382698
0.39509739 0.57807731 0.58880433
0.12174951 0.47875627 0.85919842
0.30567927 0.99869425 0.64673318
0.03123279 0.32479424 0.28232121
0.04935722 0.39536177 0.11548440
0.55972648 0.06705830 0.31982631
0.88651336 0.30686464 0.47699017
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
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
Optical spectra LSDA+U ,O(s)=13eV, MC-H8
F
normal
400.00000000
605.39200000
0.00001000
38
10
792
-1
-1
1136.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
0
F
0
2
1
2
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
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
72
72
72
144
144
144
F
0
-1
0
2
0.00000000
-0.02000000
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
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
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
T
2
-1
0.00000000
0.00000000
0
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
8.59610616
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
215
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
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
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
type
atomspertype
element
mass
valence
pseudopotential
57Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
150O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
8H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
14.53239810 0.70956831 -0.09175054
-0.70948984 14.53268419 0.01464200
0.09235541 -0.01015033 14.54970335
3080.27137497
0.06864538 0.00335172 -0.00043339
-0.00335135 0.06864673 0.00006916
0.00043625 -0.00004795 0.06872712
0.06657377 0.11027909 0.00530244
0.23237692 0.09610629 0.38245829
0.06932061 0.19522522 0.20511423
0.24545170 0.07560730 0.89811118
0.11075154 0.23925588 0.59528051
0.26782119 0.22802827 0.74406876
0.28844860 0.37539849 0.33686861
0.05200836 0.58914905 0.15973219
0.25861898 0.55659304 0.22332421
0.12849325 0.43082096 0.49058615
0.24113356 0.38374555 0.89428770
0.10205695 0.61288811 0.61750706
0.07448067 0.74387886 0.00595837
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