vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
23:27:23
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
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2
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400.00000000
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135
2 2 1
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No title
F
normal
400.00000000
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38
10
392
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648.00000000
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4
4
-1
T
F
F
F
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F
135
5
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
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
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
B 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
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.20000000 0.00000000 0.00000000
0.00000000 11.20000000 0.00000000
0.00000000 0.00000000 32.40000000
4064.25600000
0.08928571 0.00000000 0.00000000
0.00000000 0.08928571 0.00000000
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0.37820345 0.12541450 0.25913851
0.08802575 0.36642602 0.59083106
0.31064429 0.37765050 0.21629373
0.35428651 0.37491237 0.61846946
0.12367373 0.12442733 0.31188596
0.34741064 0.11430777 0.45880823
0.11499993 0.37844839 0.36188997
0.36469506 0.37297894 0.41311663
0.10744132 0.60039412 0.53023302
0.37475567 0.62695339 0.26070271
0.13128016 0.87033925 0.57248538
0.30907520 0.87453446 0.21771463
0.38124083 0.87664068 0.62687999
0.12048965 0.62847781 0.31208739
0.35934789 0.60722413 0.47695068
0.11338475 0.87203962 0.36151105
0.36941246 0.85456177 0.41431828
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0.87600623 0.13264123 0.25774169
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0.62732364 0.12898051 0.31206120
0.88052912 0.12560048 0.46928264
0.62092079 0.37660502 0.36418350
0.87027211 0.37395145 0.41538030
0.61824723 0.61720065 0.52725169
0.87049682 0.63011673 0.26088604
0.62583674 0.87627392 0.57377229
0.80895794 0.87927306 0.21850719
0.88541841 0.89921655 0.61995004
0.62320658 0.62626040 0.31297778
0.86804878 0.61979090 0.47316030
0.62523682 0.87432814 0.36205270
0.87074097 0.87364493 0.41743315
0.13168314 0.00252355 0.54908772
0.37054084 0.24996373 0.23158618
0.42465337 0.25550575 0.63447881
0.11456388 0.24883003 0.55677469
0.37509988 0.50114821 0.23304286
0.42704886 0.50294347 0.63270073
0.35728000 0.36101128 0.55616932
0.17431774 0.38847682 0.23228607
0.18817303 0.38040218 0.62529011
0.25557376 0.12045629 0.28813967
0.01299762 0.13308022 0.27807691
0.11002991 0.00159570 0.33812830
0.36000972 0.24900456 0.43810435
0.11473330 0.25183199 0.33561547
0.36071601 0.49892915 0.43832452
0.49622149 0.37237189 0.39148139
0.24528554 0.37668585 0.38526274
0.23198982 0.12512903 0.48814134
0.98981803 0.13359306 0.50037127
0.06188905 0.50153173 0.56795336
0.37435135 0.75154934 0.23291791
0.40002995 0.74306374 0.64577248
0.13662690 0.74656268 0.54635005
0.37980400 0.99973297 0.23132951
0.39836790 0.00774497 0.64503560
0.50095215 0.87631774 0.59916893
0.17621713 0.86758205 0.23722092
0.25124619 0.87461295 0.60306644
0.25281976 0.62978681 0.28904670
0.00083511 0.61904370 0.28289243
0.11718286 0.50488683 0.33767900
0.37592978 0.74590036 0.45308365
0.10354899 0.75216882 0.33508636
0.35737393 0.99681115 0.42993197
0.49263000 0.84854385 0.38608195
0.24569405 0.84690266 0.38590347
0.24008207 0.57520797 0.50495928
0.99313052 0.61685414 0.49743222
0.61354419 0.00763713 0.54024940
0.87784934 0.25789991 0.22999824
0.59537486 0.26373129 0.54089468
0.86498345 0.50938928 0.23164248
0.95684746 0.46011425 0.71368126
0.96823438 0.32048735 0.61853610
0.67474372 0.36244974 0.23321261
0.49089737 0.43469237 0.63322645
0.75706190 0.13081033 0.28712302
0.50925090 0.12789502 0.28174071
0.62222552 0.00522108 0.33840866
0.87045625 0.25347446 0.44348618
0.62129488 0.25354967 0.33655017
0.86777980 0.49901363 0.44189969
0.99483085 0.37685952 0.38971636
0.74260290 0.37180082 0.39149290
0.73611261 0.12061956 0.49416487
0.50281679 0.09494595 0.48133410
0.62786976 0.50113353 0.55524617
0.87427870 0.75829493 0.23513620
0.90421134 0.83287422 0.66597693
0.62681731 0.74306514 0.54775622
0.87714217 0.00642563 0.23054830
0.92612039 0.04711182 0.63235175
0.98471639 0.84689287 0.59338219
0.67594990 0.87275718 0.23841862
0.74467864 0.88622453 0.60479610
0.75366010 0.62598125 0.28991636
0.50233924 0.62266658 0.28457489
0.61768142 0.50503728 0.34038526
0.86141577 0.75196234 0.44726964
0.62731673 0.75378171 0.33579847
0.88236542 0.99993967 0.44364407
0.99919231 0.86864262 0.39296893
0.74369372 0.87733765 0.39089984
0.73689367 0.60963627 0.50016125
0.48519221 0.58385648 0.50727740
0.33095289 0.37098910 0.16593560
0.31280922 0.87461651 0.16697718
0.82854443 0.38476913 0.16528325
0.81537933 0.87326405 0.16769168
0.08245033 0.50117808 0.61010353
0.93689648 0.42496451 0.66466205
0.11770511 0.32506980 0.22610144
0.11337696 0.92087391 0.22802564
0.61425282 0.42279575 0.22783032
0.61412476 0.92831318 0.22965931
0.31408239 0.44125743 0.15060436
0.34394508 0.94325632 0.15352483
0.84426305 0.46149414 0.15350982
0.83424305 0.94547140 0.15357303
0.27150925 0.14622443 0.62312984
0.31635669 0.59101217 0.67826268
0.27729908 0.60750623 0.62135775
0.31416350 0.15903516 0.67975393
0.01719395 0.46924031 0.68391931
0.94115086 0.77072125 0.67828261
0.88805724 0.07330179 0.64644298
0.95015615 0.56790536 0.57920372
0.73681797 0.33550253 0.62525288
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0.34360260 0.14980257 0.64640867
359.16747114
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