vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 12 02
21:57:13
MT from job 807 (LKU-21-SHH) GPU
0
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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
1 1 1
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T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
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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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800
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301
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F
F
F
F
F
F
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
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
F
0
F
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F
F
F
F
F
-1.00000000
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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 17.19555000
5034.03337315
0.05844535 0.00000000 0.00000000
0.00000000 0.05844535 0.00000000
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0.04058759 0.08607207 0.99489740
0.26273939 0.08648048 0.38414383
0.98559436 0.27544495 0.03930719
0.31150412 0.24086183 0.29461265
0.09933560 0.10637181 0.52507407
0.27889404 0.10681037 0.78607711
0.09689000 0.27319965 0.61830315
0.27078715 0.27023070 0.69988730
0.01904586 0.46013387 0.98967649
0.25492904 0.41741634 0.35899448
0.06863543 0.59601628 0.12969492
0.24663679 0.55457445 0.21892524
0.08768905 0.37739651 0.46285669
0.28892802 0.39747218 0.84478615
0.29276100 0.58106972 0.81309329
0.07979453 0.77248861 0.00404772
0.25559974 0.80393983 0.41441639
0.09771450 0.92639425 0.12837190
0.23951572 0.93144134 0.27227532
0.08161521 0.85269139 0.46668099
0.25619160 0.75963005 0.86396396
0.09225834 0.94488612 0.62613162
0.26705010 0.92684859 0.72429012
0.40293817 0.11947451 0.91630339
0.58207323 0.09275383 0.38145007
0.41217059 0.30541609 0.17158195
0.56918690 0.23638270 0.24919824
0.42346677 0.08569905 0.49196062
0.57609193 0.12146700 0.85329913
0.43916005 0.25414561 0.58254197
0.57215856 0.25695023 0.72459445
0.42321203 0.40888649 0.01928899
0.58371066 0.42861584 0.32851406
0.40903654 0.57779742 0.11723382
0.57204981 0.59214583 0.22276310
0.44817783 0.40096981 0.46015478
0.43637035 0.65320083 0.66455788
0.59678859 0.66222265 0.74923509
0.41882101 0.71185513 0.96818627
0.60525662 0.76895154 0.37767013
0.41421412 0.93017897 0.19504644
0.58334102 0.93200131 0.27259519
0.42337198 0.79563084 0.51176060
0.59587428 0.80470000 0.85986124
0.42672009 0.94410227 0.62140732
0.55906446 0.96474410 0.75953716
0.71937582 0.06938702 0.97506450
0.93085440 0.07680224 0.43924066
0.82130604 0.19132935 0.08731145
0.89727597 0.17523120 0.27196560
0.75294131 0.10437911 0.52269887
0.90050736 0.00953355 0.90905585
0.75979678 0.22597247 0.66604230
0.92798629 0.29233543 0.71341892
0.77508475 0.46533246 0.98333244
0.99175413 0.32304704 0.32560954
0.70850600 0.61222206 0.08307373
0.97940472 0.59893510 0.30072947
0.89398420 0.47643786 0.83518207
0.71933668 0.70723987 0.64631347
0.87114886 0.65841841 0.75245232
0.73580719 0.79080523 0.97921198
0.93529295 0.76089000 0.39562907
0.69710835 0.94810585 0.11587738
0.83650416 0.77997272 0.25065035
0.77051728 0.77123367 0.49451898
0.91344641 0.77443947 0.89035925
0.79533890 0.91861526 0.62265698
0.94333724 0.93064556 0.74362789
0.08043657 0.03340835 0.09059365
0.05446074 0.19896079 0.00029035
0.23640690 0.31785681 0.31428227
0.18800748 0.12589057 0.45876211
0.34091283 0.29536699 0.61833587
0.99516672 0.53119977 0.07212383
0.16391575 0.53765004 0.14472960
0.16651655 0.44322812 0.42407530
0.00363546 0.49273805 0.53505377
0.23020720 0.67345577 0.79298719
0.37279302 0.58869933 0.73186702
0.98980783 0.49635003 0.88887984
0.08311801 0.70182460 0.09200013
0.27212971 0.86592907 0.82002334
0.18199810 0.89468802 0.66260461
0.17603752 0.75445754 0.94867087
0.61348231 0.33554439 0.27467277
0.67272912 0.29046030 0.68292184
0.49799430 0.17140280 0.90980685
0.61455711 0.67401111 0.30466509
0.34143206 0.42644850 0.43195769
0.38181404 0.39429413 0.91225734
0.50616409 0.75403683 0.43937553
0.38644432 0.72325531 0.59116475
0.51372693 0.75242316 0.90584136
0.92439609 0.08433141 0.32756269
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0.90032675 0.36916656 0.79497308
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0.86171219 0.54844358 0.75634125
0.68817869 0.69391788 0.01009082
0.90858412 0.83068016 0.31720536
0.73384089 0.85179721 0.07411040
0.95739759 0.83960885 0.80757545
0.39787782 0.24302807 0.35869084
0.20176548 0.13233004 0.85741978
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0.27386643 0.57203631 0.92232621
0.07812803 0.92375981 0.38460512
0.41377114 0.39855555 0.22515158
0.44611950 0.61218247 0.92475176
0.43009021 0.92494632 0.09056998
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0.76438570 0.27930151 0.10926175
0.92594776 0.93349444 0.98259490
0.77906442 0.15278705 0.74464317
0.03362905 0.38498295 0.24680570
0.88515525 0.54768595 0.28334387
0.64345985 0.78517423 0.62625268
0.88715239 0.75659506 0.15655729
0.74826671 0.88937686 0.71671350
0.25386054 0.69762632 0.39567403
0.48072488 0.47921329 0.52755698
0.77551225 0.99059709 0.17867501
0.80238229 0.22080464 0.29979726
0.66634666 0.39704357 0.89265856
0.27230845 0.15354416 0.31527843
0.33755328 0.24948595 0.20063452
0.02111274 0.09935770 0.46942010
0.10662100 0.03121328 0.58509312
0.28035116 0.17644054 0.71992166
0.09002893 0.18426329 0.58239510
0.29070428 0.32768663 0.77504259
0.17547345 0.28136865 0.67391865
0.95252674 0.08193073 0.95180632
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0.25377768 0.48380882 0.28608539
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0.32780125 0.93392301 0.22677289
0.17524161 0.92757275 0.19769318
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0.06111742 0.88725626 0.55394647
0.26066429 0.02059139 0.74813235
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