vasp
6.4.1
05Apr23 (build Apr 16 2023 22:14:57) gamma-only parallel
Lin64
2024 05 14
20:08:54
LKU-21SHH-V2 Si69C60O87H166 quasi-shifts, GW0, metallic from job 844 (CPU*14)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00000001
-0.02000000
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1
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0.20000000
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1
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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
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
LKU-21SHH-V2 Si69C60O87H166 quasi-shifts
F
normal
400.00000000
644.87300000
0.00000001
38
10
4774
-1
-1
1204.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-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
10.00000000
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
14
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
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
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
8.20609432
1.00000000
F
F
F
F
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
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
1
F
F
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
17.35200000 0.00000000 0.00000000
0.00000000 17.35200000 0.00000000
0.00000000 0.00000000 17.35200000
5224.54671821
0.05763024 0.00000000 0.00000000
0.00000000 0.05763024 0.00000000
0.00000000 0.00000000 0.05763024
0.03893093 0.08095541 0.99615891
0.26140785 0.07920358 0.38894796
0.97749612 0.26867282 0.04435041
0.31205170 0.23061426 0.30130253
0.09530611 0.10356905 0.52645900
0.28101980 0.10517773 0.78620551
0.09408678 0.26673121 0.62221386
0.26802478 0.27303179 0.70419317
0.01259498 0.44999421 0.99580336
0.25178912 0.40425213 0.36488481
0.06849962 0.59043672 0.13038622
0.24133177 0.53539623 0.22707207
0.08551221 0.36765323 0.46505101
0.29157881 0.40560761 0.84566544
0.33512689 0.58795966 0.80065438
0.07753934 0.76736800 0.00207682
0.25389128 0.80379275 0.40968577
0.09826710 0.92011573 0.12739472
0.23857173 0.93010788 0.27211867
0.08054506 0.84875420 0.46397014
0.25571147 0.76629119 0.86210082
0.09055434 0.94063539 0.62222787
0.26659864 0.93064533 0.71733649
0.40960631 0.10605098 0.90794168
0.58035563 0.08662929 0.38412485
0.41082864 0.28936715 0.17579093
0.56582790 0.22627383 0.25168075
0.42238565 0.08230030 0.49359635
0.58136352 0.11330057 0.84805243
0.43686446 0.24907794 0.58424623
0.57295734 0.24926121 0.72250167
0.41539961 0.38925203 0.02473743
0.58085221 0.41918232 0.32791009
0.39546802 0.55106415 0.12662966
0.56450087 0.57981619 0.22012725
0.44592204 0.39398594 0.46011384
0.44021520 0.65428501 0.64078953
0.58333175 0.66294190 0.74418885
0.41542655 0.80757105 0.95459358
0.60651452 0.76724090 0.37570125
0.41447315 0.95668564 0.20886395
0.58514387 0.92915234 0.27232052
0.42114712 0.79896347 0.50250473
0.59215471 0.81494174 0.84991906
0.42781457 0.94158714 0.61939553
0.56875019 0.96570718 0.74493968
0.72192307 0.06259386 0.97224736
0.93105990 0.07842608 0.43769089
0.81732103 0.18445694 0.08699831
0.89651404 0.17452672 0.27140163
0.75467386 0.10056177 0.52129270
0.90273842 0.00279899 0.90488985
0.76026467 0.21864102 0.66662044
0.92578196 0.28712708 0.71699258
0.76858887 0.46136557 0.98551764
0.99369213 0.31826425 0.32515648
0.70070203 0.60793415 0.08296071
0.98261970 0.59940365 0.30023529
0.88909832 0.47099210 0.84065251
0.71883120 0.70678292 0.64914863
0.86700674 0.65318788 0.75687763
0.72934090 0.78492548 0.97593502
0.93350524 0.75739565 0.39609852
0.69581527 0.94247046 0.11262011
0.83466744 0.77571759 0.25291198
0.77100177 0.76739610 0.49490285
0.90917993 0.77099671 0.89065924
0.80206771 0.91568463 0.61767999
0.94523365 0.92354502 0.74085081
0.07577480 0.02591330 0.09068953
0.04615602 0.19346720 0.00568828
0.23718178 0.30321394 0.32712709
0.18688977 0.11819256 0.46346228
0.33993237 0.29096246 0.62254027
0.99508742 0.52185156 0.07788263
0.16514158 0.53611833 0.14506573
0.17290887 0.42595535 0.43984772
0.00272024 0.48353616 0.53285830
0.25427712 0.66871353 0.80544630
0.37361979 0.58759491 0.69673665
0.98251237 0.48843584 0.89713205
0.08169955 0.69488871 0.08784038
0.24759121 0.86850555 0.80997036
0.18916203 0.90402711 0.64613537
0.17567198 0.75404967 0.94660446
0.60583767 0.32711332 0.27182930
0.67279698 0.28159052 0.68075040
0.50249128 0.15898383 0.90405589
0.61026465 0.66782385 0.30788665
0.34823170 0.42901774 0.41644159
0.36306523 0.36787973 0.92474714
0.50532369 0.75857078 0.43320311
0.38620455 0.72310758 0.57431147
0.49161256 0.83930841 0.88318628
0.92456292 0.08545913 0.32731702
0.88658458 0.14462143 0.16180552
0.85415125 0.13495019 0.48793653
0.67702023 0.11330028 0.43552520
0.74788203 0.00039139 0.56880244
0.89441324 0.36605243 0.79572304
0.79491827 0.01992986 0.90375622
0.68573675 0.39764555 0.44304266
0.85687854 0.54457237 0.76412267
0.68234875 0.68822533 0.00760087
0.90322020 0.82701792 0.32059721
0.72323685 0.84406453 0.07115543
0.95382433 0.83333561 0.80604635
0.39865711 0.23201458 0.36267094
0.20900396 0.11755979 0.86383547
0.19267482 0.40696739 0.88652872
0.40854761 0.60159943 0.87720934
0.07630513 0.91957419 0.38339081
0.41815983 0.38013621 0.22913945
0.45844961 0.74768541 0.03134026
0.42820846 0.01927245 0.12538697
0.90987013 0.97751919 0.46857929
0.75764279 0.26957926 0.10659166
0.92397984 0.92701953 0.97777804
0.77881263 0.14657214 0.74427792
0.03881757 0.37846191 0.24894720
0.89142202 0.54483910 0.28611547
0.64821373 0.78700493 0.63067487
0.88598707 0.75465156 0.16020412
0.75605179 0.89144599 0.71133175
0.25432174 0.69964021 0.38857459
0.47579413 0.47236035 0.52637406
0.77736985 0.98055692 0.17122047
0.80294452 0.21979215 0.29898239
0.65725913 0.40248831 0.89568635
0.27302994 0.14451018 0.32101218
0.33582780 0.23763552 0.20811681
0.01921655 0.10316933 0.46922313
0.09448743 0.02744403 0.58329664
0.27629085 0.18215086 0.73131875
0.09055848 0.17837352 0.58661317
0.28580199 0.33743712 0.77366260
0.17377767 0.27961712 0.67416842
0.95599766 0.07250998 0.94738369
0.97312452 0.35727872 0.01025361
0.23263722 0.46377845 0.29104351
0.32939626 0.52837715 0.19432790
0.05622474 0.30716476 0.39701888
0.10137577 0.32387029 0.54697203
0.30510212 0.49448207 0.81079912
0.00831309 0.42454306 0.47544261
0.24315153 0.85281468 0.32607915
0.09464792 0.85385281 0.05643553
0.23617821 0.00318347 0.33304209
0.32900511 0.93650633 0.23208911
0.17734355 0.92656655 0.19635829
0.17343205 0.81982927 0.46120358
0.01079953 0.78367417 0.44760657
0.06241817 0.88193459 0.55120570
0.26278543 0.02367418 0.74051429
0.34917918 0.92058622 0.66805227
0.98905631 0.76395313 0.95268658
0.56296024 0.16055089 0.32387028
0.48681844 0.23277901 0.19820349
0.50197664 0.07377552 0.43870184
0.34494496 0.06694780 0.43686240
0.42124007 0.01815818 0.56349949
0.59742442 0.16271665 0.76879003
0.41942874 0.16651627 0.53595710
0.53717929 0.30678607 0.78235970
0.51021172 0.23536249 0.64313846
0.36841175 0.09913973 0.82227244
0.39993901 0.31116699 0.08337490
0.57385595 0.49740902 0.27153801
0.40573399 0.46656498 0.07791051
0.62999352 0.59020306 0.14774526
0.47901157 0.57194580 0.17960783
0.50852139 0.39757309 0.38646284
0.45403589 0.31323525 0.51248483
0.56935697 0.58304823 0.79254944
0.60367130 0.73088892 0.80675944
0.65515364 0.64358975 0.68350013
0.50535414 0.69315977 0.69984863
0.50809863 0.38720696 0.00227343
0.36651959 0.61834260 0.07439724
0.60603348 0.84939875 0.31943011
0.59304943 0.00679210 0.32699537
0.62534424 0.93632198 0.18473287
0.48741642 0.92442021 0.25345102
0.33900646 0.82414218 0.45210718
0.59856998 0.88402063 0.78362045
0.44808011 0.87190107 0.55786327
0.55527021 0.02565626 0.81730864
0.49543854 0.95209651 0.68556379
0.33896614 0.77175154 0.90892187
0.68143046 0.00562429 0.03975394
0.77220503 0.12737121 0.02776668
0.96826166 0.23678307 0.28299135
0.73944866 0.16909835 0.58670594
0.01155428 0.29003608 0.66844405
0.84731507 0.26878128 0.66295959
0.65550090 0.09963453 0.91402729
0.82680736 0.42820461 0.05283301
0.72385535 0.53425087 0.02591629
0.96067766 0.67928741 0.34892234
0.02546409 0.61226059 0.21529388
0.91436209 0.35626546 0.36121593
0.65559651 0.44340432 0.38193542
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