vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
14:42:13
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
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400.00000000
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135
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No title
F
normal
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38
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392
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T
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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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0.30694491 0.17955999 0.59121216
0.86489018 0.08798940 0.17003120
0.55083767 0.31594485 0.26563254
0.53573165 0.00129107 0.97835293
0.88402258 0.20837384 0.18973848
0.68573629 0.64628755 0.50303880
0.79455961 0.44694443 0.31038173
0.75282060 0.87410336 0.59304605
0.83276454 0.01088583 0.74639507
0.46308258 0.44277673 0.44341563
0.83938151 0.92770819 0.88505417
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0.36858802 0.16725716 0.50516179
0.92213258 0.18641480 0.79753932
0.37291540 0.30467476 0.19824589
0.26018668 0.72770343 0.20949555
0.41844787 0.14805836 0.20797413
0.36669821 0.82581853 0.55327403
0.73680252 0.22347093 0.21088309
0.49420312 0.79953228 0.33452910
0.41309410 0.24747378 0.29544024
0.89391373 0.06993842 0.33048527
0.34801701 0.53760694 0.69633777
0.81132711 0.36719873 0.93372230
0.20174609 0.68475516 0.18579390
0.48275751 0.75295233 0.59676812
0.00320713 0.36004775 0.65977018
0.99634827 0.86567708 0.34144787
0.55780063 0.01372869 0.47799478
0.53682412 0.46585841 0.14830939
0.36105431 0.97423918 0.63431845
0.78134253 0.31755670 0.27266801
0.72562296 0.74011074 0.67959704
0.00601168 0.79042644 0.51556144
0.90887321 0.30790356 0.04719948
0.07849353 0.76537424 0.08095361
0.65749773 0.78835617 0.79369411
0.00502237 0.62807925 0.36225992
0.79459290 0.76625438 0.17002936
0.91953478 0.29010470 0.13897104
0.46484417 0.38504876 0.27076623
0.37150730 0.40767753 0.38243637
0.66029768 0.61353493 0.34406113
0.55158281 0.31004665 0.30449198
0.64651851 0.75736723 0.66920480
0.25000236 0.70615713 0.90089687
0.89122485 0.67247652 0.37273723
0.42246212 0.40133170 0.49231812
0.66744110 0.78880758 0.97754292
0.82438519 0.41744497 0.18108384
0.84110853 0.50045355 0.22403324
0.16971811 0.63239930 0.68218760
0.48709389 0.27218502 0.03136944
0.35438984 0.95320131 0.25275257
0.91215320 0.49426836 0.47164724
0.39392731 0.53555504 0.07785446
0.53926839 0.65249948 0.58349643
0.61647512 0.73900483 0.45344495
0.64427547 0.60288144 0.01276004
0.68777682 0.37248461 0.57204030
0.40314864 0.31302787 0.40090578
0.00226005 0.09183925 0.42870990
0.96098654 0.08749421 0.48553249
0.57900395 0.96212382 0.32600435
0.62730027 0.92788166 0.21405065
0.81222560 0.23297835 0.79671856
0.11729163 0.78704153 0.45618205
0.16930534 0.66320469 0.60295444
0.37744288 0.24890583 0.76173731
0.98173993 0.72620259 0.23445711
0.94341357 0.16786947 0.30746857
0.35079295 0.14883630 0.31789102
0.72969354 0.69228485 0.36573852
0.53115683 0.70464913 0.46095453
0.81732715 0.18402328 0.31150915
0.47792377 0.89535489 0.14806743
0.74997532 0.24682379 0.32028956
0.42261838 0.86841924 0.18689594
0.01353251 0.53402688 0.15333713
0.48615618 0.64623418 0.67342698
0.51362848 0.79123677 0.22625353
0.03271293 0.06099868 0.41461498
0.54177210 0.84658532 0.81609258
0.76982281 0.19843333 0.24522692
0.65670371 0.78866113 0.85254653
0.43814571 0.61284054 0.45447077
0.37964725 0.80461748 0.44797271
0.21908817 0.47421993 0.40456091
0.47737848 0.03164336 0.50350875
0.39487000 0.69538283 0.39629093
0.22871865 0.87932993 0.30831221
0.10840754 0.50424509 0.01076038
0.46728680 0.85325610 0.69108509
0.84067846 0.25694798 0.54903561
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0.93832167 0.94341222 0.08816641
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0.57194987 0.13961866 0.23017633
0.01981794 0.13239293 0.05214721
0.20181123 0.79956035 0.77590891
0.70456195 0.29066673 0.78894443
0.84317733 0.75706258 0.33864111
0.92255971 0.79650021 0.28933346
0.92459003 0.66426929 0.38512876
0.87251710 0.65584776 0.28613207
0.83335962 0.40726976 0.18116461
0.25775451 0.25157567 0.18136641
0.26079615 0.51525077 0.17069630
0.58924421 0.24076937 0.03445124
0.47338013 0.83521022 0.59909973
0.02457772 0.24990052 0.77283785
0.70562750 0.93820638 0.73547459
0.05992430 0.60921034 0.58867589
0.25768743 0.86801470 0.41812355
0.57189599 0.84128746 0.25178207
0.20980648 0.52382913 0.94320923
0.25162696 0.38183687 0.25967898
0.09425994 0.70065534 0.30285601
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0.93436800 0.94428713 0.67377564
359.16747114
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