vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 15
20:50:53
No title
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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
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
0.99897377 0.36761728 0.26942088
0.99897377 0.43553509 0.18608754
0.12397377 0.36761728 0.35275421
0.12397377 0.43553509 0.10275421
0.00026102 0.64014894 0.26643957
0.00078263 0.16196188 0.18662759
0.12501062 0.64156883 0.34986077
0.12578145 0.16197132 0.10207823
0.99905068 0.23150790 0.26846393
0.99841815 0.57098103 0.18562577
0.12407355 0.23158501 0.35339386
0.12381152 0.57140355 0.10147676
0.99897377 0.50345289 0.26942088
0.99897377 0.29969948 0.18608754
0.12397377 0.50345289 0.35275421
0.12397377 0.29969948 0.10275421
0.99897377 0.36761728 0.60275421
0.99897377 0.43553509 0.51942088
0.12397377 0.36761728 0.68608754
0.12397377 0.43553509 0.43608754
0.00296596 0.64121345 0.60209364
0.00105655 0.16204392 0.51985573
0.12697577 0.64107138 0.68767294
0.12604189 0.16208349 0.43531517
0.99901045 0.23150274 0.60184942
0.49895754 0.57164780 0.52021571
0.12399457 0.23152806 0.68684021
0.12454999 0.57261151 0.43467312
0.99897377 0.50345289 0.60275421
0.99897377 0.29969948 0.51942088
0.12397377 0.50345289 0.68608754
0.12397377 0.29969948 0.43608754
0.99897377 0.36761728 0.93608754
0.99897377 0.43553509 0.85275421
0.12397377 0.36761728 0.01942088
0.12397377 0.43553509 0.76942088
0.00093749 0.64089187 0.93533489
0.00099943 0.16206137 0.85325151
0.12587779 0.64096853 0.01988586
0.12603316 0.16203735 0.76872912
0.99903772 0.23151271 0.93528956
0.50015570 0.57131095 0.85425423
0.12401632 0.23152430 0.02025271
0.12463343 0.57145579 0.76886455
0.99897377 0.50345289 0.93608754
0.99897377 0.29969948 0.85275421
0.12397377 0.50345289 0.01942088
0.12397377 0.29969948 0.76942088
0.24897377 0.36761728 0.26942088
0.24897377 0.43553509 0.18608754
0.37397377 0.36761728 0.35275421
0.37397377 0.43553509 0.10275421
0.25042697 0.64038842 0.26660277
0.25077968 0.16196625 0.18661959
0.37444297 0.64073745 0.35209977
0.37578405 0.16197168 0.10207663
0.24906419 0.23150742 0.26846915
0.24901786 0.57108919 0.18579428
0.37407594 0.23158431 0.35339728
0.37422158 0.57139653 0.10173165
0.24897377 0.50345289 0.26942088
0.24897377 0.29969948 0.18608754
0.37397377 0.50345289 0.35275421
0.37397377 0.29969948 0.10275421
0.24897377 0.36761728 0.60275421
0.24897377 0.43553509 0.51942088
0.37397377 0.36761728 0.68608754
0.37397377 0.43553509 0.43608754
0.25356872 0.64196230 0.60566333
0.25107265 0.16207438 0.51986801
0.37754805 0.63950758 0.69020618
0.37604621 0.16208122 0.43530680
0.24901849 0.23151991 0.60190560
0.24917597 0.57283641 0.52081875
0.37404003 0.23151815 0.68684695
0.37387883 0.57167883 0.43522818
0.24897377 0.50345289 0.60275421
0.24897377 0.29969948 0.51942088
0.37397377 0.50345289 0.68608754
0.37397377 0.29969948 0.43608754
0.24897377 0.36761728 0.93608754
0.24897377 0.43553509 0.85275421
0.37397377 0.36761728 0.01942088
0.37397377 0.43553509 0.76942088
0.25114808 0.64088734 0.93587246
0.25101534 0.16207871 0.85326532
0.37638205 0.64091755 0.02007627
0.37603423 0.16201259 0.76870199
0.24903697 0.23152027 0.93533860
0.24932875 0.57142140 0.85397901
0.37403913 0.23152616 0.02025199
0.37510809 0.57046254 0.77055564
0.24897377 0.50345289 0.93608754
0.24897377 0.29969948 0.85275421
0.37397377 0.50345289 0.01942088
0.37397377 0.29969948 0.76942088
0.49897377 0.36761728 0.26942088
0.49897377 0.43553509 0.18608754
0.62397377 0.36761728 0.35275421
0.62397377 0.43553509 0.10275421
0.50052431 0.64107651 0.26887933
0.50078423 0.16196563 0.18661577
0.62576104 0.64089140 0.35307114
0.62578779 0.16196785 0.10207308
0.49905068 0.23150790 0.26846393
0.49896999 0.57155788 0.18695647
0.62407355 0.23158501 0.35339386
0.62411690 0.57142801 0.10226260
0.49897377 0.50345289 0.26942088
0.49897377 0.29969948 0.18608754
0.62397377 0.50345289 0.35275421
0.62397377 0.29969948 0.10275421
0.49897377 0.36761728 0.60275421
0.49897377 0.43553509 0.51942088
0.62397377 0.36761728 0.68608754
0.62397377 0.43553509 0.43608754
0.50071737 0.64071818 0.60321235
0.50107211 0.16204519 0.51986977
0.62672640 0.64087182 0.68633580
0.62604816 0.16209168 0.43531975
0.49901045 0.23150274 0.60184942
0.99975656 0.57172055 0.52006372
0.62399457 0.23152806 0.68684021
0.62404393 0.57158355 0.43541400
0.49897377 0.50345289 0.60275421
0.49897377 0.29969948 0.51942088
0.62397377 0.50345289 0.68608754
0.62397377 0.29969948 0.43608754
0.49897377 0.36761728 0.93608754
0.49897377 0.43553509 0.85275421
0.62397377 0.36761728 0.01942088
0.62397377 0.43553509 0.76942088
0.50179752 0.64073053 0.93616151
0.50100276 0.16206545 0.85324200
0.62647673 0.64080882 0.02047877
0.62603775 0.16202141 0.76871254
0.49903772 0.23151271 0.93528956
0.99935351 0.57146338 0.85342448
0.62401632 0.23152430 0.02025271
0.62454782 0.57148493 0.76853605
0.49897377 0.50345289 0.93608754
0.49897377 0.29969948 0.85275421
0.62397377 0.50345289 0.01942088
0.62397377 0.29969948 0.76942088
0.74897377 0.36761728 0.26942088
0.74897377 0.43553509 0.18608754
0.87397377 0.36761728 0.35275421
0.87397377 0.43553509 0.10275421
0.75109506 0.64099420 0.26903155
0.75078930 0.16196740 0.18661396
0.87666429 0.64080860 0.35282783
0.87579327 0.16196981 0.10207278
0.74906419 0.23150742 0.26846915
0.74910771 0.57152628 0.18693446
0.87407594 0.23158431 0.35339728
0.87359035 0.57139798 0.10143521
0.74897377 0.50345289 0.26942088
0.74897377 0.29969948 0.18608754
0.87397377 0.50345289 0.35275421
0.87397377 0.29969948 0.10275421
0.74897377 0.36761728 0.60275421
0.74897377 0.43553509 0.51942088
0.87397377 0.36761728 0.68608754
0.87397377 0.43553509 0.43608754
0.75192276 0.64091694 0.60196440
0.75106965 0.16205706 0.51989114
0.87722274 0.64108105 0.68617337
0.87602832 0.16207664 0.43530849
0.74901849 0.23151991 0.60190560
0.74935156 0.57149410 0.52006530
0.87404003 0.23151815 0.68684695
0.87442751 0.57154744 0.43529619
0.74897377 0.50345289 0.60275421
0.74897377 0.29969948 0.51942088
0.87397377 0.50345289 0.68608754
0.87397377 0.29969948 0.43608754
0.74897377 0.36761728 0.93608754
0.74897377 0.43553509 0.85275421
0.87397377 0.36761728 0.01942088
0.87397377 0.43553509 0.76942088
0.75098961 0.64085775 0.93518458
0.75100659 0.16207448 0.85327143
0.87578366 0.64087751 0.01959240
0.87602692 0.16201108 0.76871597
0.74903697 0.23152027 0.93533860
0.74948938 0.57145363 0.85326501
0.87403913 0.23152616 0.02025199
0.87456476 0.57162507 0.76828864
0.74897377 0.50345289 0.93608754
0.74897377 0.29969948 0.85275421
0.87397377 0.50345289 0.01942088
0.87397377 0.29969948 0.76942088
0.35707380 0.81065061 0.58265925
0.00602973 0.11621071 0.25242578
0.13102167 0.11623027 0.03624719
0.00622332 0.11625762 0.58561967
0.13108841 0.11634342 0.36946673
0.00609062 0.11627182 0.91901511
0.13118814 0.11629188 0.70291311
0.25602601 0.11620766 0.25239735
0.38101606 0.11623142 0.03624571
0.25623697 0.11633871 0.58569381
0.38109748 0.11635375 0.36944019
0.25607266 0.11628307 0.91902510
0.38123135 0.11624421 0.70295996
0.00521313 0.68604937 0.20081213
0.12804986 0.69038023 0.40525038
0.01048847 0.68706435 0.53729168
0.13108948 0.68685747 0.75372979
0.00575465 0.68677449 0.86974934
0.13053577 0.68683090 0.08534708
0.25666472 0.68625827 0.20082238
0.37656116 0.68647821 0.41750858
0.26144397 0.68744474 0.54134914
0.38333360 0.68475512 0.75723088
0.25605367 0.68681729 0.87028637
0.38151551 0.68670267 0.08569759
0.50603684 0.11622238 0.25242498
0.63101775 0.11622385 0.03625454
0.50629126 0.11627690 0.58563331
0.63111259 0.11636267 0.36944760
0.50608458 0.11628947 0.91903297
0.63124586 0.11625836 0.70294390
0.75603849 0.11622184 0.25242375
0.88103453 0.11623298 0.03623992
0.75624566 0.11625235 0.58561327
0.88107096 0.11631547 0.36949764
0.75608976 0.11628157 0.91902816
0.88120283 0.11623980 0.70294585
0.50620035 0.68682634 0.20298048
0.63146535 0.68661853 0.41887245
0.50315288 0.68678836 0.53807496
0.63129153 0.68665342 0.75237467
0.50765121 0.68644285 0.87041979
0.63137586 0.68669082 0.08603910
0.75611540 0.68677024 0.20319646
0.88344358 0.68642847 0.41875242
0.75672395 0.68657703 0.53592669
0.88152689 0.68680450 0.75225016
0.75618671 0.68666089 0.86945800
0.88013671 0.68684817 0.08494217
0.28330823 0.78085941 0.54234412
0.40474603 0.78024409 0.64844871
0.42165705 0.83350542 0.51469698
0.28999541 0.85333329 0.62652242
0.45706851 0.11366238 0.29222085
0.08207160 0.11367140 0.99645072
0.45729658 0.11364614 0.62534023
0.08206730 0.11377162 0.32974449
0.45709243 0.11372506 0.95876982
0.08223694 0.11374734 0.66311923
0.20706596 0.11364432 0.29219420
0.33206723 0.11367502 0.99644705
0.20725550 0.11376304 0.62543608
0.33206502 0.11375711 0.32973946
0.20708416 0.11372596 0.95877039
0.33229409 0.11367963 0.66316213
0.45735548 0.68929068 0.16300768
0.09297249 0.69132055 0.45569207
0.08193995 0.68919148 0.79342700
0.45852679 0.68819159 0.83019692
0.08153375 0.68909813 0.12535201
0.20727987 0.68922192 0.16155545
0.32695630 0.68792794 0.45687130
0.33330261 0.68780151 0.79585346
0.20718416 0.68925581 0.83027053
0.33240969 0.68902113 0.12564183
0.16847740 0.84221330 0.67266152
0.21051533 0.92648068 0.69339326
0.95706024 0.11364618 0.29220992
0.58207497 0.11366729 0.99644795
0.95724607 0.11369318 0.62536792
0.58208248 0.11377805 0.32973713
0.95710060 0.11370294 0.95875493
0.58229186 0.11369248 0.66316061
0.70707221 0.11367717 0.29222440
0.83208248 0.11366929 0.99644502
0.70727751 0.11368033 0.62537081
0.83206759 0.11375043 0.32975473
0.70709795 0.11370281 0.95876261
0.83225334 0.11368953 0.66315492
0.95609154 0.68888821 0.16125115
0.58315033 0.69093845 0.45602580
0.96332616 0.68955433 0.49585012
0.58295126 0.68847463 0.79305341
0.95694215 0.68919748 0.82972940
0.58237548 0.68917187 0.12582417
0.70710907 0.68924636 0.16344168
0.83491501 0.68909601 0.45882726
0.44031960 0.69724099 0.50673974
0.83240823 0.68913747 0.79186210
0.70738837 0.68912649 0.82948896
0.83141433 0.68925491 0.12501810
0.51582656 0.76716615 0.69129837
0.50421281 0.82042173 0.65742733
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