vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 06 20
21:40:49
Optical Spectra, GW, quasiparticle shifts, LKU-53-V4 from job 883 (compare job 888)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00000001
-0.02000000
0
2
1
400.00000000
4782
1.11000000 0.77000000 0.73000000 0.32000000
Auto
0
0.05000000
1
T
T
1
17.15000000 0.00000000 0.00000000
0.00000000 17.15000000 0.00000000
0.00000000 0.00000000 17.15000000
5044.20087500
0.05830904 0.00000000 0.00000000
0.00000000 0.05830904 0.00000000
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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
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
4782
-1
-1
1209.00000000
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
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
84
84
84
168
168
168
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 0.77000000 0.73000000 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 12.01100000 16.00000000 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
7.86109227
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
385
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
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
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
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
69Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
59C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
88O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
169H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17.15000000 0.00000000 0.00000000
0.00000000 17.15000000 0.00000000
0.00000000 0.00000000 17.15000000
5044.20087500
0.05830904 0.00000000 0.00000000
0.00000000 0.05830904 0.00000000
0.00000000 0.00000000 0.05830904
0.05177587 0.09340853 0.00960727
0.26148945 0.08431806 0.38599283
0.00127929 0.28607857 0.00762680
0.30797156 0.23672173 0.29059563
0.09669379 0.10356331 0.52376044
0.27568565 0.11070909 0.78763437
0.09459490 0.27262459 0.60882907
0.26718840 0.26454220 0.68941294
0.03291582 0.47388394 0.99044685
0.25691565 0.41625786 0.35058391
0.06612266 0.60207246 0.13591902
0.24975525 0.55593638 0.21357172
0.08984906 0.37760596 0.45453223
0.27530497 0.39417408 0.82863802
0.29058381 0.57874680 0.79987258
0.08233054 0.77599370 0.00851843
0.26470684 0.80750436 0.41856807
0.10543581 0.92555860 0.13376094
0.24890115 0.93085852 0.27407841
0.08961198 0.85464267 0.47300389
0.25529687 0.75554394 0.86422449
0.09296497 0.94741904 0.63234440
0.26384757 0.92851247 0.73405961
0.40080431 0.10384412 0.91593203
0.57972892 0.09267448 0.38488997
0.40622477 0.29410349 0.16446928
0.56402470 0.22401359 0.24578966
0.42244468 0.08403938 0.49381173
0.57562386 0.11632426 0.86039559
0.43915712 0.25460775 0.57717626
0.57162061 0.24875736 0.71973953
0.40473613 0.38945314 0.00267705
0.57998264 0.41344006 0.30932320
0.39564143 0.55834201 0.08826726
0.56399980 0.55146943 0.17788458
0.45020280 0.39798404 0.44931095
0.44377238 0.65039776 0.65721864
0.59843069 0.66114735 0.74978899
0.41467729 0.67642406 0.94459626
0.60924432 0.80095495 0.41566824
0.41730302 0.89534723 0.20690179
0.58353074 0.93517381 0.28001382
0.43577389 0.80629796 0.51376977
0.58812939 0.79757362 0.87003990
0.42114679 0.94949357 0.63032921
0.55297752 0.95558578 0.76785474
0.71751386 0.06753157 0.98439731
0.92778413 0.07409434 0.43975371
0.81864484 0.19337161 0.08414081
0.89398468 0.17169843 0.27215247
0.75084786 0.10689756 0.52560428
0.90867502 0.01931874 0.92347597
0.76145218 0.22735624 0.66667881
0.93019218 0.29533255 0.70694529
0.78661695 0.45811654 0.97630269
0.98898019 0.32063679 0.32086890
0.71474403 0.60144797 0.07398111
0.98003268 0.60539389 0.30867137
0.90249337 0.47724209 0.83063290
0.72593947 0.71703641 0.65723459
0.87700220 0.66479121 0.76000412
0.73456694 0.78791259 0.98395022
0.93891222 0.76795971 0.40462152
0.69646913 0.94313781 0.11987491
0.83712584 0.78354628 0.26166363
0.77952182 0.79046554 0.51355584
0.91465383 0.78071674 0.89722155
0.79920036 0.93340967 0.64105442
0.94727344 0.94345281 0.75623675
0.08850056 0.03292703 0.10086224
0.07129154 0.20273145 0.03273774
0.23615250 0.31869264 0.30262877
0.18645028 0.12307531 0.46023903
0.33914114 0.29139436 0.61009940
0.99686234 0.53787472 0.07487703
0.15949273 0.54138042 0.15085818
0.16914285 0.44258675 0.41553917
0.00756868 0.49229721 0.52994840
0.23024471 0.67451021 0.78745533
0.36898696 0.58934985 0.71635014
0.99250745 0.50367146 0.88989831
0.08271836 0.70677064 0.09723783
0.28071486 0.86105285 0.82508435
0.17915607 0.89565467 0.67428038
0.17668906 0.74982923 0.94967485
0.61556645 0.31642453 0.27509713
0.67130900 0.28811435 0.68872241
0.49565875 0.15729058 0.92106571
0.61351488 0.70045971 0.37653428
0.34225860 0.42055737 0.42508078
0.35745017 0.36725545 0.90334236
0.40329053 0.71845952 0.57694241
0.50836455 0.73190032 0.91225426
0.91969825 0.08059412 0.32901960
0.89031315 0.15226361 0.16130592
0.85423522 0.13421301 0.49412854
0.67575933 0.12091966 0.43806576
0.73960297 0.01264956 0.58720293
0.91491809 0.37215671 0.78821599
0.79913387 0.03443764 0.91768450
0.69070609 0.43055951 0.42272178
0.86966922 0.55451270 0.75682532
0.69284306 0.68566260 0.00599621
0.91388997 0.83404784 0.32284875
0.72579560 0.84259500 0.08095610
0.95629068 0.84800855 0.81473434
0.39382548 0.24233335 0.35486343
0.20258983 0.14734345 0.85766749
0.17779685 0.37715724 0.87239101
0.26768586 0.56513754 0.90773905
0.08379271 0.92590041 0.39204436
0.39966088 0.38998660 0.21170470
0.44388863 0.58318252 0.89474061
0.43530579 0.91866596 0.10263675
0.90471748 0.97389265 0.47491289
0.75732589 0.27685845 0.11978235
0.92889101 0.93815208 0.99235956
0.78205142 0.15351727 0.74360137
0.02504753 0.37875667 0.23679553
0.88743060 0.55154179 0.29176283
0.65069879 0.79603922 0.64379463
0.88332545 0.75326087 0.16735741
0.75618082 0.90140190 0.73642995
0.26326295 0.70079050 0.40128515
0.48546184 0.48050374 0.50995978
0.78003523 0.98834447 0.17230692
0.80076855 0.21803566 0.30381710
0.67022375 0.39001846 0.89157160
0.26816089 0.15283041 0.31833982
0.33430639 0.23728413 0.19607227
0.01890282 0.09456412 0.46873779
0.10605645 0.03226022 0.58825519
0.27729762 0.17171012 0.71300825
0.08422656 0.18371068 0.57664352
0.28628510 0.32416561 0.76206518
0.17350255 0.27755138 0.66390390
0.96364542 0.08790679 0.96664536
0.03404387 0.37783927 0.00871697
0.26016175 0.48601147 0.28064252
0.32660577 0.56299093 0.15410880
0.05878961 0.31563951 0.38807430
0.11305270 0.33142555 0.53495628
0.27578655 0.48059410 0.78204540
0.01081821 0.43190878 0.47247838
0.25197137 0.85512800 0.33462835
0.10373002 0.86219594 0.05733136
0.23855334 0.00669742 0.33296321
0.33420640 0.93721023 0.23220529
0.18125809 0.92412119 0.20163978
0.18405878 0.82533801 0.47291870
0.01952773 0.78839677 0.45513994
0.06632041 0.88734811 0.56061269
0.25497544 0.02021908 0.76343011
0.33769891 0.92908395 0.67108020
0.99370751 0.77288958 0.95942884
0.55591723 0.16627218 0.32467918
0.48699516 0.24594916 0.19023674
0.50326753 0.07359848 0.44169074
0.34505118 0.07262120 0.43630342
0.41859423 0.02346681 0.56883382
0.58760307 0.17259587 0.78039876
0.42390534 0.17111675 0.53259149
0.52561680 0.31659241 0.77137877
0.51043997 0.24050973 0.64327109
0.36308869 0.11201623 0.82745871
0.39674403 0.31742891 0.06941996
0.56562878 0.47219319 0.23304744
0.38074505 0.47608980 0.03954548
0.63580707 0.55944773 0.11356906
0.48185128 0.55121877 0.12908729
0.50503427 0.39852518 0.36859933
0.46352835 0.31941638 0.50759118
0.59314318 0.57837634 0.79834298
0.62531928 0.73308572 0.80682796
0.66545963 0.64522939 0.68229505
0.51241941 0.68662852 0.71611812
0.49844589 0.39147462 0.97716402
0.39573915 0.63962524 0.03476761
0.60910832 0.86551813 0.34293043
0.59838657 0.01742085 0.32714980
0.62977850 0.93320402 0.19371544
0.49038579 0.92680471 0.26143891
0.52193519 0.80495961 0.46469874
0.35364090 0.82549078 0.46002656
0.55481681 0.87418510 0.82086230
0.44887451 0.87581778 0.57748154
0.55038245 0.02944112 0.82807438
0.48172079 0.96050977 0.70405718
0.33880567 0.72757036 0.91126468
0.67560351 0.00094150 0.04280401
0.75185877 0.13304988 0.04591651
0.96679772 0.23402919 0.28836862
0.73490335 0.18229321 0.58564996
0.01238125 0.30213208 0.65249287
0.84532238 0.28103409 0.65880090
0.65210966 0.10389716 0.92047754
0.84760770 0.41576109 0.03662372
0.76179188 0.53902908 0.01884257
0.95802673 0.68358733 0.36181853
0.02414781 0.62040057 0.22347797
0.91126061 0.35975695 0.36236830
0.64925646 0.46021071 0.35699180
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