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
-0.02000000
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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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0.00001000
38
10
392
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648.00000000
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0.20000000
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4
4
-1
T
F
F
F
F
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3
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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
0.00000000 0.00000000 0.03086420
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0.37931387 0.12230284 0.25977323
0.11198196 0.35990643 0.56932306
0.31614458 0.37448409 0.21659521
0.35447510 0.37237854 0.62095093
0.12956759 0.12096224 0.31341732
0.37611433 0.12439147 0.46819389
0.12334148 0.37624482 0.36243707
0.36994334 0.37347326 0.41608013
0.12095964 0.61372504 0.52265516
0.37635376 0.62417867 0.26001633
0.11972167 0.86798555 0.57452558
0.31244873 0.87340318 0.21760859
0.37918289 0.87256128 0.62185012
0.12636694 0.62951893 0.31281098
0.36899479 0.62195441 0.46908943
0.12571776 0.87593246 0.36763665
0.38107084 0.87230243 0.41751082
0.62116629 0.13270216 0.52499209
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0.80972704 0.37441872 0.21659313
0.62684989 0.12527544 0.31376111
0.87395325 0.13026848 0.47174096
0.62192533 0.37370727 0.36528005
0.87386343 0.37460787 0.41519561
0.61983544 0.62277741 0.52179497
0.87603133 0.62530055 0.26045006
0.62280534 0.87441339 0.57064487
0.81097305 0.87704546 0.21914506
0.86717759 0.88706949 0.62946108
0.62723448 0.62048244 0.31246811
0.87115614 0.62241669 0.46959765
0.62763274 0.87059680 0.36229216
0.87240169 0.87777889 0.41815347
0.11945363 0.99149566 0.54951090
0.37491822 0.24730405 0.23278342
0.38950671 0.23375396 0.64073499
0.15787723 0.23721908 0.54293747
0.38145776 0.49936494 0.23228842
0.39132534 0.51281685 0.63954931
0.44200460 0.36949281 0.57926298
0.17810147 0.38901402 0.23293649
0.22250387 0.37424275 0.60669410
0.25505930 0.11800932 0.28741269
0.00940153 0.12243983 0.28466181
0.12805561 0.99973521 0.34063154
0.35593321 0.24814937 0.44147360
0.12586413 0.24860144 0.33726054
0.36761913 0.50059748 0.44168753
0.50089012 0.36977182 0.39257810
0.24746264 0.37825625 0.38763221
0.24834349 0.09327979 0.49071005
0.99803118 0.12120222 0.49505882
0.12742544 0.49188654 0.54543276
0.37731401 0.74945387 0.23274185
0.39047747 0.73250081 0.64372261
0.12191768 0.74099197 0.54877929
0.38286627 0.99813870 0.23181059
0.38563847 0.01257797 0.64354999
0.50736117 0.87454034 0.59858053
0.17737418 0.86636375 0.23706701
0.24706832 0.86877098 0.60176145
0.25242083 0.62628621 0.28737920
0.00460702 0.62334658 0.28491507
0.12379064 0.50290055 0.33761986
0.37550512 0.75139400 0.44534047
0.12560764 0.75147531 0.34098789
0.41521476 0.99780733 0.44216388
0.49827129 0.85138995 0.38626263
0.24373681 0.88219330 0.39662185
0.24207908 0.62391976 0.49389865
0.99176555 0.62431269 0.49615904
0.61679808 0.99202524 0.54110411
0.87588207 0.25229335 0.23454397
0.62763093 0.24694495 0.55668381
0.86721698 0.50353166 0.23143621
0.93428816 0.36746851 0.66543727
0.97561494 0.34260270 0.59479700
0.66974200 0.35680617 0.23035830
0.64059948 0.40432933 0.62402862
0.75823933 0.12278999 0.29055131
0.50813794 0.12286212 0.28365102
0.61968236 0.00169123 0.34002401
0.87839697 0.25053845 0.44281590
0.62182154 0.24928394 0.33890702
0.87628141 0.50275072 0.44127154
0.99828671 0.37464090 0.38833479
0.74671313 0.37324758 0.39110466
0.74864925 0.14585455 0.49985919
0.49969219 0.15395403 0.49829163
0.62040078 0.49906475 0.54778811
0.87513784 0.75372823 0.23523323
0.87864715 0.77967365 0.65969897
0.62715714 0.74352351 0.54705930
0.87799712 0.00340957 0.23330513
0.85668278 0.01484004 0.65982113
0.99222554 0.86733787 0.60063928
0.67499625 0.86998336 0.23758897
0.75336059 0.88343414 0.59462472
0.75439203 0.61656028 0.28775507
0.50403436 0.62110396 0.28466333
0.61972998 0.49827067 0.33961316
0.86908535 0.75151271 0.44503952
0.63608262 0.74946002 0.33526945
0.85891151 0.99940300 0.44667890
0.00292982 0.88207997 0.39514467
0.75201688 0.87545176 0.38968417
0.74167113 0.61335244 0.49462223
0.49914487 0.61994652 0.49620424
0.33215652 0.36584294 0.16645990
0.31472130 0.87262068 0.16712343
0.83192502 0.37184024 0.16640135
0.81916086 0.87321656 0.16869123
0.91552566 0.52821132 0.62641842
0.95596596 0.41442636 0.62309396
0.12144631 0.32591117 0.22689302
0.11593706 0.92200166 0.22828049
0.61314462 0.42329817 0.22754343
0.61578772 0.92920347 0.22994605
0.31651988 0.44002239 0.15140068
0.34541424 0.94451045 0.15370652
0.84572567 0.45129597 0.15428348
0.83541455 0.94855684 0.15453325
0.23935794 0.11919445 0.62317831
0.28521732 0.61876323 0.67835286
0.24350523 0.63037978 0.62240531
0.28072749 0.12638979 0.67918311
0.96421323 0.46439273 0.68781103
0.84456542 0.80544970 0.69186589
0.86058215 0.09831282 0.62381829
0.85354869 0.55934870 0.64660369
0.70919738 0.50730401 0.61751927
0.31860816 0.62305062 0.64585428
0.31390295 0.12292633 0.64624873
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