vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 06 20
21:43:07
Optical Spectra, GW, quasiparticle shifts LKU-21-V4 test-6 from job 806 (compare job 815)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00000001
-0.02000000
0
2
1
400.00000000
4896
1.11000000 0.73000000 0.77000000 0.32000000
Auto
0
0.05000000
1
T
T
1
17.56000000 0.00000000 0.00000000
0.00000000 17.56000000 0.00000000
0.00000000 0.00000000 17.56000000
5414.68921600
0.05694761 0.00000000 0.00000000
0.00000000 0.05694761 0.00000000
0.00000000 0.00000000 0.05694761
0.04658193 0.04173710 0.99628371
0.25621726 0.08813408 0.42441324
0.02707689 0.14061035 0.13425192
0.33361489 0.22170204 0.30520907
0.05633825 0.13129578 0.45692497
0.22169895 0.07759428 0.92043611
0.00619855 0.29937190 0.49875852
0.23702622 0.22418941 0.80459475
0.15894527 0.42453876 0.02716520
0.21645560 0.31920267 0.37578857
0.09393293 0.58359085 0.06833569
0.14621716 0.57895142 0.18270816
0.09592842 0.44155352 0.40113357
0.28451570 0.37597730 0.92274847
0.26346846 0.54916017 0.83958750
0.04614098 0.73242432 0.98165266
0.17457844 0.81841864 0.44488483
0.03929422 0.89251971 0.10990735
0.22531175 0.85828004 0.11142366
0.01814480 0.73882176 0.49332209
0.20535510 0.71873323 0.88543614
0.02123485 0.84257750 0.64659259
0.22026887 0.80307567 0.70043790
0.41510685 0.06010604 0.01452926
0.55867408 0.06246084 0.44030356
0.43597792 0.18710650 0.14668422
0.52921384 0.09616615 0.27075999
0.38192748 0.04341666 0.55983619
0.58567624 0.05758396 0.92929610
0.34272108 0.19855852 0.65823929
0.59677446 0.19542723 0.82141431
0.44746397 0.33432326 0.02670615
0.45610354 0.42026236 0.48059159
0.56461666 0.57685640 0.23243534
0.33782234 0.29453684 0.51403864
0.57406382 0.36547019 0.88910239
0.40578825 0.50609411 0.73770935
0.58130030 0.51557090 0.77286013
0.34983375 0.80994415 0.92088893
0.44354685 0.47845019 0.30584677
0.40365195 0.89117248 0.08677064
0.56756227 0.83831412 0.10706504
0.59777199 0.68191706 0.87661989
0.38687684 0.87196575 0.64308286
0.55066921 0.79507024 0.70564446
0.75331525 0.01741436 0.00454119
0.89061737 0.06658493 0.46695873
0.89101643 0.35634041 0.03375689
0.92438421 0.28037678 0.18891786
0.73242158 0.14055699 0.52862348
0.89673485 0.01181461 0.88693502
0.70595305 0.12130279 0.70526970
0.86743494 0.13682055 0.77015908
0.73328397 0.32720120 0.96696454
0.94370020 0.42144415 0.29939386
0.72100994 0.57108271 0.14000844
0.86772872 0.58063935 0.24154354
0.79274259 0.41567820 0.38378312
0.81741846 0.30723165 0.81330930
0.71423073 0.56824168 0.65468259
0.82536288 0.44630139 0.70790805
0.73605505 0.70133530 0.00489487
0.87047923 0.72934722 0.38181683
0.75027104 0.84711544 0.11579375
0.90008861 0.81569908 0.22494241
0.73284320 0.71209221 0.51441702
0.89395869 0.70651447 0.88309991
0.72902476 0.83630121 0.64937108
0.87910039 0.84516329 0.76595963
0.05233397 0.97426205 0.06097913
0.29559775 0.15611738 0.36743864
0.01703308 0.11843901 0.04235970
0.27884499 0.29955302 0.30785018
0.97759271 0.09291052 0.49833805
0.22411555 0.15778937 0.87042477
0.05680898 0.21993336 0.48931873
0.28169491 0.18731402 0.72908378
0.13278764 0.06316223 0.95924199
0.97950893 0.01289582 0.93542299
0.20188523 0.51292727 0.21908640
0.05661984 0.55092722 0.15307453
0.17855567 0.40505483 0.37253033
0.02729424 0.44097230 0.33581384
0.11895548 0.53062555 0.41865544
0.21852540 0.62618550 0.87414548
0.20061336 0.50264146 0.78617454
0.19384499 0.37645798 0.95338333
0.04625022 0.65911879 0.04055151
0.09438903 0.77011003 0.45035372
0.94519493 0.74991487 0.43698000
0.03315438 0.64677216 0.50783107
0.00829872 0.78055744 0.57625165
0.30511024 0.85100903 0.68950107
0.12949436 0.73258753 0.93997743
0.98105757 0.71674123 0.91616299
0.40536779 0.97122646 0.03775495
0.53925746 0.11798939 0.36414893
0.42994201 0.11298499 0.09000289
0.50217132 0.16639495 0.21172310
0.31640650 0.05672109 0.49154736
0.37742235 0.96285396 0.61252981
0.61086948 0.14226121 0.89754560
0.36628876 0.11474797 0.62053177
0.58791513 0.28483013 0.84380556
0.66563549 0.18741190 0.75894880
0.49847224 0.06547107 0.96721364
0.45924340 0.26106871 0.08992562
0.46931312 0.41192370 0.07536496
0.53222642 0.50537365 0.28495725
0.63603196 0.55571526 0.17698779
0.59467642 0.64574781 0.28842580
0.38013930 0.38038826 0.52340708
0.26365965 0.30610802 0.45719566
0.30382237 0.25782196 0.59436271
0.56815062 0.43131507 0.81893370
0.63853615 0.52291589 0.69591468
0.49554679 0.53607963 0.74099078
0.49990736 0.34441346 0.94740008
0.40403956 0.77735029 0.85076859
0.48605918 0.88293689 0.13352104
0.43903985 0.43809972 0.39002103
0.24969017 0.76818954 0.47314677
0.37260655 0.49289126 0.65132311
0.39136075 0.81619686 0.56750317
0.63841913 0.82854393 0.67763538
0.47162717 0.85424658 0.68853317
0.27810646 0.75091538 0.93424869
0.95892965 0.35056878 0.24009405
0.99273032 0.22582054 0.15483408
0.87693312 0.31614735 0.11787310
0.81426357 0.09308946 0.51721238
0.89238608 0.09874984 0.85197936
0.72551948 0.15815304 0.62157840
0.85444304 0.22794673 0.78080467
0.78657429 0.09602389 0.74507429
0.81808645 0.99748474 0.93726005
0.66126696 0.02649281 0.97843897
0.80654243 0.37684984 0.99950322
0.90207687 0.49362055 0.25744577
0.91277415 0.60943921 0.16518614
0.77783781 0.58423725 0.21383477
0.88359826 0.39525136 0.36582588
0.83881293 0.49333571 0.78942012
0.78145031 0.50231232 0.64596889
0.75961587 0.28901969 0.88481622
0.71715503 0.64057472 0.07618459
0.86736882 0.79886319 0.31607391
0.74364808 0.78594169 0.04417583
0.82152207 0.81579617 0.17141199
0.79882784 0.72174873 0.44543442
0.86972516 0.78441797 0.83678632
0.75132666 0.76835782 0.58823159
0.95690678 0.82191521 0.71446810
0.79804019 0.83837024 0.71535658
0.66737927 0.70328216 0.94010063
0.91904322 0.37365521 0.60196599
0.34040320 0.19172859 0.20014158
0.15999275 0.09922412 0.48098044
0.29183809 0.31302239 0.83489257
0.09798425 0.50679894 0.99511728
0.06252611 0.39025465 0.48833066
0.30656005 0.48271570 0.91383843
0.34224066 0.58181646 0.77651657
0.01109383 0.82106591 0.03162499
0.31914830 0.89495172 0.15359839
0.13260046 0.88175316 0.16321508
0.18798670 0.78312201 0.80213961
0.12891179 0.86021026 0.66862593
0.47577335 0.02764649 0.50579687
0.30900835 0.09182891 0.98932710
0.62469381 0.58253074 0.84371224
0.34361263 0.32894955 0.00079783
0.40146551 0.81283589 0.01389409
0.65575651 0.85706513 0.16750871
0.57765654 0.77209414 0.81218491
0.77594412 0.94671297 0.08269695
0.63581862 0.09239642 0.51069611
0.88235979 0.63088572 0.33737698
0.76951635 0.36021688 0.73417648
0.65459311 0.39668123 0.95016157
0.95811526 0.90384410 0.18880964
0.70617209 0.61041684 0.55210401
0.89603600 0.94671872 0.79956715
0.82920430 0.67074819 0.96172314
0.42853974 0.26287261 0.32772925
0.03711435 0.11036112 0.35340500
0.96697725 0.30695106 0.59956329
0.11046222 0.35914302 0.09441979
0.13710954 0.25714542 0.34553721
0.18766671 0.85052337 0.34552217
0.21468323 0.90417227 0.01588495
0.22661934 0.71131452 0.64678223
0.42884209 0.24739843 0.69567113
0.48751082 0.51048969 0.52563396
0.41800250 0.22848802 0.49061224
0.37531220 0.55938666 0.30364155
0.54768163 0.73527606 0.12250531
0.52918467 0.71074364 0.64536658
0.88888485 0.96080691 0.46251260
0.94604312 0.28973224 0.97202815
0.74009094 0.23211227 0.47700335
0.64179644 0.03750560 0.70097350
0.70527019 0.25234296 0.03617866
0.74925468 0.64512299 0.71917827
0.92279745 0.41718546 0.67111525
0.98069115 0.74618607 0.21894145
0.13102303 0.13991890 0.15571133
0.23237085 0.75168631 0.11491482
0.45793364 0.01799674 0.26693524
0.58525485 0.86544973 0.00483400
0.94209406 0.12052963 0.69744187
0.72748386 0.37058809 0.31292861
0.27338475 0.69844880 0.43711713
0.99391498 0.60377046 0.56520820
0.55022111 0.68077061 0.34663618
0.51035599 0.65726851 0.93381535
0.98292839 0.08441179 0.17985748
0.99738195 0.91863313 0.61704794
0.15961879 0.24697576 0.77874756
0.22591511 0.45846932 0.06926290
0.14209744 0.63803332 0.24314344
0.24636243 0.73426355 0.17359768
0.88250816 0.35273912 0.84206552
0.17277185 0.88316656 0.49941956
0.24538524 0.02338752 0.37059571
0.23079325 0.01244869 0.86738780
0.60654338 0.07388996 0.24383730
0.93092862 0.43037915 0.04507041
0.52590090 0.16663685 0.78671877
0.49951745 0.59988776 0.18407670
0.40365011 0.43302625 0.78089121
0.42271796 0.41933946 0.24819655
0.58457345 0.98846198 0.40635342
0.57590500 0.00253313 0.86640657
0.32527455 0.88432916 0.88927581
0.87292437 0.23354599 0.23653537
0.77392969 0.09373343 0.03461156
0.73370914 0.91037023 0.60962545
0.94192964 0.29530411 0.44381115
0.74343467 0.50102029 0.09921613
0.51906010 0.36336239 0.48323927
0.77742808 0.39080828 0.46319829
0.78101039 0.50004206 0.38155208
0.89987440 0.64459563 0.82472316
0.87994191 0.10304653 0.39088254
0.66224410 0.74163689 0.47790349
0.30071472 0.22994990 0.16980451
0.17490780 0.13126428 0.53310054
0.28203037 0.35008016 0.78470911
0.12151907 0.53204165 0.94263304
0.02276866 0.43026057 0.51676833
0.36885232 0.48942738 0.90807839
0.37536416 0.62413804 0.80882296
0.99915130 0.85972659 0.98322534
0.33249562 0.86199520 0.20541755
0.13812028 0.93686148 0.19324215
0.18619912 0.83917653 0.83122749
0.14244977 0.88885355 0.61397953
0.51138810 0.99853412 0.54909693
0.31142689 0.15467490 0.99237458
0.68610355 0.58072251 0.83173012
0.31556711 0.34470047 0.05506736
0.38860288 0.75885108 0.04320673
0.65341824 0.81763841 0.21639755
0.63113419 0.80480470 0.81813437
0.83862917 0.94654167 0.07622193
0.60303079 0.12744427 0.55178855
0.94249369 0.61644955 0.35011807
0.71145017 0.37662416 0.75125964
0.68144097 0.44689757 0.92382881
0.99049332 0.92797912 0.23723646
0.73433454 0.56726572 0.51588912
0.85307621 0.97824007 0.76564666
0.86708821 0.66504894 0.01189031
0.31683967 0.13409213 0.19152728
0.15776773 0.03886047 0.49976480
0.35309317 0.29855641 0.83182422
0.03929366 0.48786994 0.98273582
0.11212410 0.38619266 0.52694232
0.29406167 0.50416638 0.97174921
0.31768102 0.61180180 0.72724185
0.95370473 0.80084403 0.04855329
0.31371406 0.95484393 0.17195963
0.12433127 0.83890685 0.20808381
0.12715291 0.77230781 0.78904862
0.12513699 0.90833694 0.70948020
0.45441948 0.97890543 0.47146518
0.28848694 0.07527489 0.04677317
0.61882004 0.55381053 0.89943184
0.33046111 0.26776789 0.99371702
0.46172717 0.80917479 0.99702524
0.65550349 0.91516819 0.19148724
0.53639348 0.80330948 0.84794077
0.76600355 0.98048653 0.13515287
0.64065331 0.03690090 0.54054808
0.84978224 0.59344820 0.37621743
0.76371382 0.32298845 0.68399224
0.63235283 0.41497432 0.00596273
0.91982406 0.95012678 0.17046292
0.64574067 0.60847258 0.53427813
0.95071753 0.96128599 0.77191950
0.81905489 0.61092106 0.94419354
0.42204083 0.30972259 0.36799654
0.47404150 0.22493428 0.34626935
0.44637942 0.28922796 0.27372213
0.99869463 0.15194610 0.32674558
0.08917851 0.10685912 0.31918404
0.00873812 0.05455406 0.34978196
0.93399776 0.25649849 0.61714402
0.01518736 0.31248860 0.63980961
0.15197261 0.31997919 0.12026038
0.08203804 0.39061729 0.14051852
0.06747154 0.32444601 0.06536649
0.13300429 0.26917915 0.28409671
0.15068970 0.19687690 0.35217456
0.08136658 0.26893984 0.37012156
0.13972494 0.88644916 0.32755926
0.24014681 0.88419468 0.33970589
0.19097226 0.80175047 0.30640068
0.19240005 0.96152800 0.02669427
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0.18840142 0.66883564 0.67260910
0.21074025 0.71808062 0.58681104
0.47980563 0.23901406 0.66036156
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0.51108685 0.50242917 0.58296463
0.44217527 0.55340546 0.52920271
0.53353338 0.53254932 0.48901121
0.46491784 0.25605222 0.46067133
0.44141778 0.20933232 0.54531793
0.40132531 0.17776423 0.45861284
0.39008030 0.60218887 0.34698149
0.37463974 0.58745319 0.24764079
0.31739892 0.53844791 0.31534444
0.53692810 0.72846463 0.18378308
0.49757815 0.71397429 0.09203082
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0.89476381 0.93598454 0.51974779
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0.70559838 0.68850976 0.73046368
0.94849234 0.38294374 0.71743621
0.96082094 0.46708182 0.66334790
0.99951265 0.73407347 0.16065978
0.02661886 0.77773403 0.24812049
0.97384507 0.69225350 0.24859941
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0.96505165 0.58858854 0.16105544
0.27521004 0.72760421 0.07645320
0.17774512 0.72513475 0.10021630
0.40240221 0.03710905 0.28893390
0.45069190 0.99701340 0.20860796
0.47692548 0.96962406 0.30200251
0.54290911 0.90663060 0.98425619
0.64158921 0.89057281 0.99622607
0.58306003 0.81504886 0.96809645
0.95665711 0.05991059 0.69245892
0.92302771 0.13912022 0.64088507
0.99439450 0.15183230 0.71188017
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0.66788820 0.38450439 0.32670174
0.22838165 0.65485382 0.43965909
0.28907385 0.70840028 0.37716351
0.32363378 0.67741993 0.46790140
0.03234352 0.55835494 0.58474945
0.97865715 0.63972622 0.61427327
0.94180361 0.57786301 0.54167590
0.08400030 0.56640316 0.44330026
0.16738653 0.46662536 0.81177494
0.86959951 0.53943558 0.78936552
0.37758402 0.44621016 0.62158361
0.34374959 0.80841792 0.53945030
0.21811195 0.47264167 0.18453400
0.46232892 0.40932811 0.13028875
0.43297225 0.73148922 0.86178225
0.49804465 0.70708841 0.32333311
0.58500042 0.72550825 0.37311828
0.53381860 0.63945096 0.39104093
0.48341303 0.70419053 0.96462468
0.46754742 0.62927383 0.89727335
0.52691360 0.61456092 0.97664356
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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
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
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, GW, quasiparticle shift
F
normal
400.00000000
644.87300000
0.00000001
38
10
4896
-1
-1
1226.00000000
0
0
0
0
0.00000000
0
0.05000000
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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
90
90
90
180
180
180
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 0.77000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
T
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 16.00000000 12.01100000 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
8.04161765
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
404
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
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
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 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
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
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
69Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
87O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
60C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
188H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17.56000000 0.00000000 0.00000000
0.00000000 17.56000000 0.00000000
0.00000000 0.00000000 17.56000000
5414.68921600
0.05694761 0.00000000 0.00000000
0.00000000 0.05694761 0.00000000
0.00000000 0.00000000 0.05694761
0.04658193 0.04173710 0.99628371
0.25621726 0.08813408 0.42441324
0.02707689 0.14061035 0.13425192
0.33361489 0.22170204 0.30520907
0.05633825 0.13129578 0.45692497
0.22169895 0.07759428 0.92043611
0.00619855 0.29937190 0.49875852
0.23702622 0.22418941 0.80459475
0.15894527 0.42453876 0.02716520
0.21645560 0.31920267 0.37578857
0.09393293 0.58359085 0.06833569
0.14621716 0.57895142 0.18270816
0.09592842 0.44155352 0.40113357
0.28451570 0.37597730 0.92274847
0.26346846 0.54916017 0.83958750
0.04614098 0.73242432 0.98165266
0.17457844 0.81841864 0.44488483
0.03929422 0.89251971 0.10990735
0.22531175 0.85828004 0.11142366
0.01814480 0.73882176 0.49332209
0.20535510 0.71873323 0.88543614
0.02123485 0.84257750 0.64659259
0.22026887 0.80307567 0.70043790
0.41510685 0.06010604 0.01452926
0.55867408 0.06246084 0.44030356
0.43597792 0.18710650 0.14668422
0.52921384 0.09616615 0.27075999
0.38192748 0.04341666 0.55983619
0.58567624 0.05758396 0.92929610
0.34272108 0.19855852 0.65823929
0.59677446 0.19542723 0.82141431
0.44746397 0.33432326 0.02670615
0.45610354 0.42026236 0.48059159
0.56461666 0.57685640 0.23243534
0.33782234 0.29453684 0.51403864
0.57406382 0.36547019 0.88910239
0.40578825 0.50609411 0.73770935
0.58130030 0.51557090 0.77286013
0.34983375 0.80994415 0.92088893
0.44354685 0.47845019 0.30584677
0.40365195 0.89117248 0.08677064
0.56756227 0.83831412 0.10706504
0.59777199 0.68191706 0.87661989
0.38687684 0.87196575 0.64308286
0.55066921 0.79507024 0.70564446
0.75331525 0.01741436 0.00454119
0.89061737 0.06658493 0.46695873
0.89101643 0.35634041 0.03375689
0.92438421 0.28037678 0.18891786
0.73242158 0.14055699 0.52862348
0.89673485 0.01181461 0.88693502
0.70595305 0.12130279 0.70526970
0.86743494 0.13682055 0.77015908
0.73328397 0.32720120 0.96696454
0.94370020 0.42144415 0.29939386
0.72100994 0.57108271 0.14000844
0.86772872 0.58063935 0.24154354
0.79274259 0.41567820 0.38378312
0.81741846 0.30723165 0.81330930
0.71423073 0.56824168 0.65468259
0.82536288 0.44630139 0.70790805
0.73605505 0.70133530 0.00489487
0.87047923 0.72934722 0.38181683
0.75027104 0.84711544 0.11579375
0.90008861 0.81569908 0.22494241
0.73284320 0.71209221 0.51441702
0.89395869 0.70651447 0.88309991
0.72902476 0.83630121 0.64937108
0.87910039 0.84516329 0.76595963
0.05233397 0.97426205 0.06097913
0.29559775 0.15611738 0.36743864
0.01703308 0.11843901 0.04235970
0.27884499 0.29955302 0.30785018
0.97759271 0.09291052 0.49833805
0.22411555 0.15778937 0.87042477
0.05680898 0.21993336 0.48931873
0.28169491 0.18731402 0.72908378
0.13278764 0.06316223 0.95924199
0.97950893 0.01289582 0.93542299
0.20188523 0.51292727 0.21908640
0.05661984 0.55092722 0.15307453
0.17855567 0.40505483 0.37253033
0.02729424 0.44097230 0.33581384
0.11895548 0.53062555 0.41865544
0.21852540 0.62618550 0.87414548
0.20061336 0.50264146 0.78617454
0.19384499 0.37645798 0.95338333
0.04625022 0.65911879 0.04055151
0.09438903 0.77011003 0.45035372
0.94519493 0.74991487 0.43698000
0.03315438 0.64677216 0.50783107
0.00829872 0.78055744 0.57625165
0.30511024 0.85100903 0.68950107
0.12949436 0.73258753 0.93997743
0.98105757 0.71674123 0.91616299
0.40536779 0.97122646 0.03775495
0.53925746 0.11798939 0.36414893
0.42994201 0.11298499 0.09000289
0.50217132 0.16639495 0.21172310
0.31640650 0.05672109 0.49154736
0.37742235 0.96285396 0.61252981
0.61086948 0.14226121 0.89754560
0.36628876 0.11474797 0.62053177
0.58791513 0.28483013 0.84380556
0.66563549 0.18741190 0.75894880
0.49847224 0.06547107 0.96721364
0.45924340 0.26106871 0.08992562
0.46931312 0.41192370 0.07536496
0.53222642 0.50537365 0.28495725
0.63603196 0.55571526 0.17698779
0.59467642 0.64574781 0.28842580
0.38013930 0.38038826 0.52340708
0.26365965 0.30610802 0.45719566
0.30382237 0.25782196 0.59436271
0.56815062 0.43131507 0.81893370
0.63853615 0.52291589 0.69591468
0.49554679 0.53607963 0.74099078
0.49990736 0.34441346 0.94740008
0.40403956 0.77735029 0.85076859
0.48605918 0.88293689 0.13352104
0.43903985 0.43809972 0.39002103
0.24969017 0.76818954 0.47314677
0.37260655 0.49289126 0.65132311
0.39136075 0.81619686 0.56750317
0.63841913 0.82854393 0.67763538
0.47162717 0.85424658 0.68853317
0.27810646 0.75091538 0.93424869
0.95892965 0.35056878 0.24009405
0.99273032 0.22582054 0.15483408
0.87693312 0.31614735 0.11787310
0.81426357 0.09308946 0.51721238
0.89238608 0.09874984 0.85197936
0.72551948 0.15815304 0.62157840
0.85444304 0.22794673 0.78080467
0.78657429 0.09602389 0.74507429
0.81808645 0.99748474 0.93726005
0.66126696 0.02649281 0.97843897
0.80654243 0.37684984 0.99950322
0.90207687 0.49362055 0.25744577
0.91277415 0.60943921 0.16518614
0.77783781 0.58423725 0.21383477
0.88359826 0.39525136 0.36582588
0.83881293 0.49333571 0.78942012
0.78145031 0.50231232 0.64596889
0.75961587 0.28901969 0.88481622
0.71715503 0.64057472 0.07618459
0.86736882 0.79886319 0.31607391
0.74364808 0.78594169 0.04417583
0.82152207 0.81579617 0.17141199
0.79882784 0.72174873 0.44543442
0.86972516 0.78441797 0.83678632
0.75132666 0.76835782 0.58823159
0.95690678 0.82191521 0.71446810
0.79804019 0.83837024 0.71535658
0.66737927 0.70328216 0.94010063
0.91904322 0.37365521 0.60196599
0.34040320 0.19172859 0.20014158
0.15999275 0.09922412 0.48098044
0.29183809 0.31302239 0.83489257
0.09798425 0.50679894 0.99511728
0.06252611 0.39025465 0.48833066
0.30656005 0.48271570 0.91383843
0.34224066 0.58181646 0.77651657
0.01109383 0.82106591 0.03162499
0.31914830 0.89495172 0.15359839
0.13260046 0.88175316 0.16321508
0.18798670 0.78312201 0.80213961
0.12891179 0.86021026 0.66862593
0.47577335 0.02764649 0.50579687
0.30900835 0.09182891 0.98932710
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