vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 12 02
21:50:42
MT from job 807 (LKU-21-SHH) GPU
0
Normal
Normal (blocked Davidson)
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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
1 1 1
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T
T
T
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0.00000000 0.00000000 1.00000000
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F
F
200
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400.00000000
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0.40000000
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F
F
F
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4
4
-1
T
F
F
F
F
F
3
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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
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T
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0
F
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F
F
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F
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382
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
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
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
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
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
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
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
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
60C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
87O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
166H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17.11000000 0.00000000 0.00000000
0.00000000 17.11000000 0.00000000
0.00000000 0.00000000 17.11000000
5008.98843100
0.05844535 0.00000000 0.00000000
0.00000000 0.05844535 0.00000000
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0.26273906 0.08648317 0.38413800
0.98558971 0.27545382 0.03930690
0.31151005 0.24086318 0.29460973
0.09933878 0.10638161 0.52507830
0.27889345 0.10681665 0.78608032
0.09689015 0.27319352 0.61830983
0.27079146 0.27022932 0.69988598
0.01904262 0.46013720 0.98967013
0.25493581 0.41742288 0.35899046
0.06863579 0.59601532 0.12969871
0.24664770 0.55457465 0.21892163
0.08769080 0.37739830 0.46286283
0.28893153 0.39747741 0.84478785
0.29277267 0.58105825 0.81309626
0.07978631 0.77248518 0.00404710
0.25560132 0.80393552 0.41440196
0.09771454 0.92639867 0.12837733
0.23951598 0.93143435 0.27228553
0.08159878 0.85267709 0.46667553
0.25619946 0.75964238 0.86396619
0.09225393 0.94489020 0.62613379
0.26705687 0.92685289 0.72429059
0.40293768 0.11947093 0.91628769
0.58207797 0.09275380 0.38143516
0.41216231 0.30541803 0.17157116
0.56918188 0.23637736 0.24919293
0.42346756 0.08570248 0.49197845
0.57609226 0.12147293 0.85329230
0.43917160 0.25414538 0.58254480
0.57215693 0.25694750 0.72459139
0.42320835 0.40888926 0.01928106
0.58371442 0.42861767 0.32851584
0.40904425 0.57779206 0.11722882
0.57204376 0.59215291 0.22276020
0.44818146 0.40096430 0.46015118
0.43637761 0.65320584 0.66455409
0.59679006 0.66219994 0.74923425
0.41881183 0.71185349 0.96818860
0.60524974 0.76895524 0.37767660
0.41422564 0.93017658 0.19505040
0.58334183 0.93200060 0.27258381
0.42337660 0.79563732 0.51175702
0.59588187 0.80470123 0.85985820
0.42672040 0.94410839 0.62140370
0.55905352 0.96474263 0.75953398
0.71936689 0.06938322 0.97507174
0.93085913 0.07679537 0.43924210
0.82130519 0.19132647 0.08730894
0.89727710 0.17522532 0.27196876
0.75294126 0.10437968 0.52270032
0.90050720 0.00953350 0.90905726
0.75979443 0.22597811 0.66604567
0.92798672 0.29233582 0.71341460
0.77508242 0.46534621 0.98333943
0.99175171 0.32304286 0.32561438
0.70850754 0.61222426 0.08307590
0.97940522 0.59892957 0.30073847
0.89399014 0.47644077 0.83518718
0.71932016 0.70724218 0.64630516
0.87114546 0.65842241 0.75245038
0.73580375 0.79080203 0.97920945
0.93527318 0.76089306 0.39563578
0.69710819 0.94810838 0.11588087
0.83650713 0.77996649 0.25065827
0.77051278 0.77122309 0.49451002
0.91343982 0.77443438 0.89035783
0.79533913 0.91861471 0.62265187
0.94333000 0.93064218 0.74361749
0.08043854 0.03340184 0.09059314
0.05445867 0.19896038 0.00028705
0.23640597 0.31785413 0.31428476
0.18800905 0.12589163 0.45875993
0.34090796 0.29537092 0.61833849
0.99516947 0.53119908 0.07212418
0.16391246 0.53765080 0.14472587
0.16651695 0.44322721 0.42407588
0.00363847 0.49274149 0.53505762
0.23020563 0.67345676 0.79298636
0.37279307 0.58869985 0.73186211
0.98981081 0.49635175 0.88888697
0.08311643 0.70182941 0.09199528
0.27212475 0.86592667 0.82003156
0.18200260 0.89468638 0.66260729
0.17603233 0.75445554 0.94867313
0.61348192 0.33554728 0.27467396
0.67272987 0.29045927 0.68291922
0.49799545 0.17140134 0.90980252
0.61456258 0.67400282 0.30466578
0.34142574 0.42644389 0.43195945
0.38181619 0.39429404 0.91226183
0.50614980 0.75403972 0.43936985
0.38643599 0.72325096 0.59117607
0.51372412 0.75241647 0.90583443
0.92439452 0.08433441 0.32756214
0.89243669 0.14922907 0.16019247
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0.68100016 0.11545902 0.43188189
0.74123134 0.00650998 0.57757875
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0.79141855 0.02372205 0.90647480
0.68738740 0.40900556 0.44797477
0.86171278 0.54844224 0.75633335
0.68817647 0.69391303 0.01009558
0.90859016 0.83068163 0.31720083
0.73383862 0.85179925 0.07411047
0.95739331 0.83960806 0.80757658
0.39788196 0.24302374 0.35869275
0.20176901 0.13232717 0.85741817
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0.07812604 0.92376119 0.38459936
0.41377040 0.39855747 0.22514929
0.44612048 0.61218897 0.92475254
0.43009211 0.92495502 0.09056771
0.90638509 0.97524726 0.47040073
0.76438736 0.27930597 0.10926195
0.92594896 0.93349880 0.98259832
0.77905956 0.15278553 0.74464094
0.03363078 0.38498513 0.24680470
0.88515888 0.54768153 0.28334389
0.64346066 0.78516610 0.62625616
0.88715575 0.75659749 0.15655877
0.74826247 0.88937758 0.71672106
0.25386459 0.69763092 0.39567407
0.48072343 0.47921147 0.52755366
0.77551051 0.99059726 0.17867400
0.80238637 0.22080306 0.29979956
0.66634795 0.39703657 0.89264891
0.27230100 0.15353282 0.31528298
0.33755151 0.24948580 0.20063684
0.02110044 0.09935727 0.46941571
0.10662449 0.03121573 0.58509322
0.28035038 0.17643823 0.71992217
0.09002910 0.18426310 0.58239463
0.29070493 0.32768576 0.77504106
0.17547625 0.28136778 0.67391955
0.95252464 0.08193130 0.95180518
0.98297029 0.36517361 0.00408213
0.25377528 0.48380891 0.28608919
0.33042744 0.56660578 0.17361326
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0.09625668 0.86038495 0.05590958
0.23775733 0.00839125 0.32941253
0.32779466 0.93392563 0.22677109
0.17524026 0.92757718 0.19768358
0.17505443 0.82238935 0.46663328
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0.06111575 0.88725332 0.55395012
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