vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 15
20:50:57
No title
0
Normal
Normal (blocked Davidson)
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
80
140
80
160
280
160
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 0.32000000 0.77000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
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 1.00000000 12.01100000
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
13.50293501
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
321
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
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
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
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
193Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
52O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
68H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
15.46772000 0.00000000 0.00000000
0.00000000 28.46772000 0.00000000
0.00000000 0.00000000 16.40601000
7224.07022841
0.06465077 0.00000000 0.00000000
0.00000000 0.03512751 0.00000000
0.00000000 0.00000000 0.06095327
0.99281636 0.36848431 0.27022644
0.99281636 0.43640212 0.18689310
0.11781636 0.36848431 0.35355977
0.11781636 0.43640212 0.10355977
0.99409519 0.64105354 0.26749781
0.99463331 0.16283578 0.18742744
0.11916518 0.64257970 0.35038649
0.11963127 0.16284006 0.10287600
0.99289327 0.23237493 0.26926949
0.99234128 0.57185409 0.18665106
0.11791614 0.23245204 0.35419942
0.11744335 0.57214859 0.10220295
0.99281636 0.50431992 0.27022644
0.99281636 0.30056651 0.18689310
0.11781636 0.50431992 0.35355977
0.11781636 0.30056651 0.10355977
0.99281636 0.36848431 0.60355977
0.99281636 0.43640212 0.52022644
0.11781636 0.36848431 0.68689310
0.11781636 0.43640212 0.43689310
0.99667649 0.64182008 0.60291437
0.99490291 0.16291316 0.52066268
0.12049463 0.64104527 0.68862094
0.11988163 0.16295363 0.43611447
0.99285304 0.23236977 0.60265498
0.49270298 0.57421354 0.52176493
0.11783716 0.23239509 0.68764577
0.11834599 0.57355142 0.43522099
0.99281636 0.50431992 0.60355977
0.99281636 0.30056651 0.52022644
0.11781636 0.50431992 0.68689310
0.11781636 0.30056651 0.43689310
0.99281636 0.36848431 0.93689310
0.99281636 0.43640212 0.85355977
0.11781636 0.36848431 0.02022644
0.11781636 0.43640212 0.77022644
0.99463548 0.64162422 0.93613680
0.99485136 0.16293128 0.85405029
0.11929944 0.64173543 0.02083704
0.11987865 0.16290503 0.76951229
0.99288031 0.23237974 0.93609512
0.49400254 0.57214334 0.85546960
0.11785891 0.23239133 0.02105827
0.11808895 0.57195847 0.77024601
0.99281636 0.50431992 0.93689310
0.99281636 0.30056651 0.85355977
0.11781636 0.50431992 0.02022644
0.11781636 0.30056651 0.77022644
0.24281636 0.36848431 0.27022644
0.24281636 0.43640212 0.18689310
0.36781636 0.36848431 0.35355977
0.36781636 0.43640212 0.10355977
0.24397265 0.64074713 0.26627943
0.24463102 0.16284046 0.18742401
0.36721568 0.64202641 0.35210970
0.36962700 0.16284453 0.10287265
0.24290678 0.23237445 0.26927471
0.24267538 0.57162447 0.18592403
0.36791853 0.23245134 0.35420284
0.36819530 0.57221027 0.10244605
0.24281636 0.50431992 0.27022644
0.24281636 0.30056651 0.18689310
0.36781636 0.50431992 0.35355977
0.36781636 0.30056651 0.10355977
0.24281636 0.36848431 0.60355977
0.24281636 0.43640212 0.52022644
0.36781636 0.36848431 0.68689310
0.36781636 0.43640212 0.43689310
0.24703449 0.64143942 0.60665022
0.24490604 0.16294761 0.52067696
0.37027928 0.63983560 0.69244423
0.36986832 0.16296560 0.43610664
0.24286108 0.23238694 0.60271116
0.24316739 0.57319291 0.52094894
0.36788262 0.23238518 0.68765251
0.36815389 0.57302071 0.43573922
0.24281636 0.50431992 0.60355977
0.24281636 0.30056651 0.52022644
0.36781636 0.50431992 0.68689310
0.36781636 0.30056651 0.43689310
0.24281636 0.36848431 0.93689310
0.24281636 0.43640212 0.85355977
0.36781636 0.36848431 0.02022644
0.36781636 0.43640212 0.77022644
0.24458811 0.64162392 0.93714742
0.24485370 0.16295030 0.85406268
0.37007986 0.64179253 0.02097845
0.36987679 0.16289050 0.76950610
0.24287956 0.23238730 0.93614416
0.24285545 0.57219815 0.85519098
0.36788172 0.23239319 0.02105755
0.36878125 0.57100007 0.77230916
0.24281636 0.50431992 0.93689310
0.24281636 0.30056651 0.85355977
0.36781636 0.50431992 0.02022644
0.36781636 0.30056651 0.77022644
0.49281636 0.36848431 0.27022644
0.49281636 0.43640212 0.18689310
0.61781636 0.36848431 0.35355977
0.61781636 0.43640212 0.10355977
0.49375556 0.64212442 0.26955839
0.49463423 0.16285063 0.18739687
0.62033361 0.64121223 0.35177552
0.61963794 0.16284408 0.10286912
0.49289327 0.23237493 0.26926949
0.49290247 0.57247848 0.18781846
0.61791614 0.23245204 0.35419942
0.61785287 0.57227426 0.10279168
0.49281636 0.50431992 0.27022644
0.49281636 0.30056651 0.18689310
0.61781636 0.50431992 0.35355977
0.61781636 0.30056651 0.10355977
0.49281636 0.36848431 0.60355977
0.49281636 0.43640212 0.52022644
0.61781636 0.36848431 0.68689310
0.61781636 0.43640212 0.43689310
0.49394165 0.64344839 0.60754610
0.49490590 0.16293769 0.52062970
0.62094169 0.64140049 0.68894992
0.61990334 0.16297547 0.43612256
0.49285304 0.23236977 0.60265498
0.99358330 0.57248783 0.52067560
0.61783716 0.23239509 0.68764577
0.61750563 0.57274184 0.43630044
0.49281636 0.50431992 0.60355977
0.49281636 0.30056651 0.52022644
0.61781636 0.50431992 0.68689310
0.61781636 0.30056651 0.43689310
0.49281636 0.36848431 0.93689310
0.49281636 0.43640212 0.85355977
0.61781636 0.36848431 0.02022644
0.61781636 0.43640212 0.77022644
0.49527071 0.64172960 0.93689009
0.49484734 0.16294119 0.85404204
0.62016491 0.64172779 0.02108556
0.61988166 0.16290751 0.76951816
0.49288031 0.23237974 0.93609512
0.99287925 0.57220051 0.85444149
0.61785891 0.23239133 0.02105827
0.61841665 0.57195387 0.77003890
0.49281636 0.50431992 0.93689310
0.49281636 0.30056651 0.85355977
0.61781636 0.50431992 0.02022644
0.61781636 0.30056651 0.77022644
0.74281636 0.36848431 0.27022644
0.74281636 0.43640212 0.18689310
0.86781636 0.36848431 0.35355977
0.86781636 0.43640212 0.10355977
0.74536297 0.64086869 0.26815832
0.74463636 0.16284529 0.18740952
0.87012808 0.64147472 0.35330925
0.86964142 0.16284042 0.10287009
0.74290678 0.23237445 0.26927471
0.74342429 0.57183017 0.18655927
0.86791853 0.23245134 0.35420284
0.86798419 0.57208235 0.10195861
0.74281636 0.50431992 0.27022644
0.74281636 0.30056651 0.18689310
0.86781636 0.50431992 0.35355977
0.86781636 0.30056651 0.10355977
0.74281636 0.36848431 0.60355977
0.74281636 0.43640212 0.52022644
0.86781636 0.36848431 0.68689310
0.86781636 0.43640212 0.43689310
0.74544770 0.64141457 0.60359359
0.74492064 0.16293838 0.52069215
0.87108896 0.64183741 0.68716953
0.86987875 0.16295020 0.43610660
0.74286108 0.23238694 0.60271116
0.74301311 0.57233577 0.52086598
0.86788262 0.23238518 0.68765251
0.86818060 0.57239549 0.43612781
0.74281636 0.50431992 0.60355977
0.74281636 0.30056651 0.52022644
0.86781636 0.50431992 0.68689310
0.86781636 0.30056651 0.43689310
0.74281636 0.36848431 0.93689310
0.74281636 0.43640212 0.85355977
0.86781636 0.36848431 0.02022644
0.86781636 0.43640212 0.77022644
0.74505219 0.64164228 0.93629522
0.74485527 0.16294929 0.85406971
0.86973495 0.64159563 0.02053299
0.86987589 0.16288553 0.76951494
0.74287956 0.23238730 0.93614416
0.74342146 0.57225970 0.85437634
0.86788172 0.23239319 0.02105755
0.86829678 0.57242350 0.76922175
0.74281636 0.50431992 0.93689310
0.74281636 0.30056651 0.85355977
0.86781636 0.50431992 0.02022644
0.86781636 0.30056651 0.77022644
0.45077018 0.77193821 0.56420279
0.99987022 0.11706544 0.25322961
0.12486299 0.11708405 0.03704408
0.00003581 0.11708898 0.58639513
0.12491890 0.11717588 0.37029580
0.99992128 0.11711928 0.91979831
0.12503741 0.11713372 0.70369493
0.24987698 0.11706251 0.25321919
0.37484491 0.11708358 0.03704210
0.25004924 0.11714647 0.58644622
0.37488937 0.11719207 0.37027352
0.24990947 0.11712874 0.91980311
0.37502844 0.11709407 0.70372582
0.99879570 0.68690001 0.20169109
0.12308107 0.69157368 0.40500833
0.00463422 0.68775557 0.53842957
0.12457570 0.68694694 0.75467456
0.99962336 0.68749680 0.87046536
0.12362376 0.68777096 0.08588563
0.25019255 0.68673510 0.20060293
0.36688898 0.68879881 0.41345237
0.25374925 0.68754360 0.54392775
0.37466948 0.68607423 0.75785915
0.24890821 0.68756397 0.87143475
0.37510919 0.68760267 0.08650135
0.49986053 0.11708371 0.25322671
0.62483410 0.11707804 0.03705132
0.50002374 0.11714259 0.58642598
0.62487837 0.11719777 0.37028767
0.49989359 0.11713070 0.91980685
0.62501504 0.11711750 0.70372287
0.74984681 0.11706807 0.25321069
0.87484999 0.11708389 0.03704164
0.75000340 0.11709571 0.58639751
0.87486706 0.11715644 0.37031344
0.74988954 0.11712378 0.91979745
0.87500617 0.11709276 0.70373723
0.49996150 0.68784159 0.20347115
0.63315269 0.68697283 0.41563659
0.49170376 0.69273401 0.55190984
0.62712789 0.68664512 0.75602501
0.50052340 0.68751315 0.87116850
0.62502644 0.68756804 0.08675747
0.75018080 0.68714654 0.20315551
0.87642730 0.68715964 0.41923453
0.74958921 0.68705110 0.53752173
0.87543553 0.68765675 0.75315428
0.75086103 0.68749639 0.87086829
0.87402654 0.68759505 0.08576003
0.36598855 0.78121003 0.53826085
0.49169199 0.77315074 0.64465677
0.51738621 0.78593976 0.49027015
0.26052050 0.79960647 0.61176326
0.45089707 0.11459424 0.29304016
0.07592116 0.11455815 0.99722907
0.45107101 0.11465545 0.62623139
0.07592246 0.11465646 0.33052845
0.45092424 0.11462724 0.95958859
0.07608687 0.11462836 0.66389067
0.20091425 0.11454835 0.29302679
0.32590671 0.11457361 0.99721734
0.20109159 0.11464977 0.62624422
0.32589941 0.11469026 0.33048852
0.20093469 0.11461018 0.95957581
0.32609335 0.11462547 0.66389344
0.45101930 0.69032125 0.16358248
0.08938803 0.69288813 0.45611371
0.07536820 0.68918238 0.79439306
0.45138737 0.68940561 0.83111156
0.07478015 0.68997249 0.12610107
0.20062504 0.68991953 0.16161081
0.32190987 0.68934901 0.45693570
0.32544290 0.68843028 0.79764005
0.20005068 0.68950439 0.83127117
0.32592290 0.68972086 0.12654148
0.15971120 0.79680973 0.68705950
0.19619680 0.88092944 0.66848051
0.95090589 0.11453841 0.29302511
0.57590490 0.11457450 0.99721764
0.95108589 0.11458402 0.62618826
0.57590148 0.11472683 0.33048312
0.95094465 0.11458690 0.95956085
0.57608274 0.11466348 0.66389037
0.70089693 0.11458086 0.29303313
0.82591431 0.11456102 0.99722188
0.70107857 0.11463269 0.62623250
0.82589884 0.11466598 0.33051200
0.70092631 0.11460675 0.95957826
0.82607433 0.11460546 0.66391618
0.94969399 0.68960458 0.16206870
0.58975124 0.70568930 0.43728672
0.95780239 0.69035762 0.49680564
0.57748476 0.68941867 0.79502244
0.95076797 0.68994823 0.83046311
0.57603998 0.68998410 0.12662035
0.70104558 0.68968844 0.16352445
0.82826419 0.68952008 0.45966734
0.35166453 0.75249477 0.56483390
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