vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
23:27:22
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
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normal
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392
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648.00000000
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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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0.37740212 0.12062760 0.26005433
0.12085738 0.37293514 0.57050019
0.31432794 0.37185393 0.21734752
0.36518114 0.37406861 0.62253763
0.12810912 0.12182507 0.31267552
0.37649916 0.12784140 0.47019611
0.12386647 0.37436905 0.36389457
0.37157148 0.37599282 0.41701185
0.12363056 0.62684094 0.51986248
0.37432064 0.62242138 0.26009618
0.12035625 0.87399720 0.57258191
0.31088137 0.87081186 0.21792480
0.37402267 0.87429605 0.62343274
0.12397356 0.62386706 0.31188727
0.37346341 0.62637700 0.46857933
0.12399292 0.87382068 0.36583172
0.37715233 0.87705257 0.41714321
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0.62152421 0.37382267 0.36471972
0.87394329 0.37443137 0.41568549
0.62405885 0.61747435 0.52175048
0.87184513 0.62296884 0.26075001
0.62478541 0.87024033 0.57254137
0.80927302 0.87246895 0.21913601
0.87127955 0.88270933 0.62659520
0.62284009 0.62288181 0.31256184
0.87356489 0.62266877 0.46845392
0.62399833 0.87329336 0.36394410
0.87267405 0.87439343 0.41685890
0.12374051 0.99929754 0.54738871
0.37230024 0.24453948 0.23312342
0.38493723 0.23740152 0.64546761
0.13150560 0.24680347 0.54388249
0.37943819 0.49610671 0.23357960
0.38382891 0.51023761 0.64559764
0.45658274 0.37290019 0.58402864
0.17496031 0.38663432 0.23282441
0.22840753 0.37247084 0.60532883
0.25521594 0.11765020 0.28752302
0.00684564 0.12259121 0.28429684
0.12237718 0.99732528 0.33851383
0.37137374 0.25011391 0.44264886
0.12739847 0.24649039 0.33855060
0.37106462 0.50023678 0.44325792
0.49873620 0.37491848 0.39186172
0.24835850 0.37744588 0.39034022
0.24667405 0.11829750 0.49262508
0.99725843 0.12277340 0.49416151
0.13508143 0.49694818 0.54336175
0.37468168 0.74562602 0.23239692
0.38638712 0.73598862 0.64557708
0.12216487 0.74866292 0.54780861
0.37929857 0.99593936 0.23248549
0.38584243 0.01376189 0.64513356
0.49759826 0.87504672 0.59707751
0.17489664 0.86336367 0.23699143
0.24205252 0.87416909 0.60163453
0.25095323 0.62396893 0.28657346
0.99999648 0.62231959 0.28509329
0.12295031 0.49854396 0.33745122
0.38183407 0.74998029 0.44149147
0.12587932 0.74645432 0.34029456
0.39439491 0.00006039 0.44480355
0.49677791 0.87401287 0.38838876
0.24659475 0.88485538 0.39368066
0.24614626 0.63603422 0.49256655
0.99573207 0.62213083 0.49550852
0.62953441 0.99268355 0.54496611
0.87760361 0.24827780 0.23509003
0.63790069 0.24842248 0.55516906
0.86449589 0.49973455 0.23270469
0.87981751 0.41274554 0.65668908
0.99467412 0.36894624 0.59639632
0.67062749 0.35198853 0.23206945
0.65940360 0.38481454 0.62280486
0.75645302 0.12202409 0.28963152
0.50574807 0.12107377 0.28390159
0.62323426 0.99953270 0.33880502
0.87433678 0.24937007 0.44194375
0.61934433 0.24749143 0.33892988
0.87535985 0.50016014 0.44124450
0.99750809 0.37316324 0.38909624
0.74762584 0.37363147 0.39001002
0.74714817 0.13280975 0.49539751
0.49603576 0.14298104 0.50033281
0.63107937 0.49390256 0.54856351
0.87173643 0.74795911 0.23405319
0.89152748 0.77257422 0.65892751
0.62705213 0.74417594 0.54781527
0.87618106 0.99893796 0.23367695
0.86158463 0.00531957 0.65434451
0.99300504 0.87617546 0.59860684
0.67242687 0.86526823 0.23742393
0.74716324 0.86854184 0.60030319
0.75124724 0.62206933 0.28867957
0.50040077 0.62326287 0.28510847
0.61888703 0.49816383 0.33863605
0.87456258 0.74972937 0.44312198
0.62259081 0.74659426 0.33899108
0.86661825 0.99952075 0.44316307
0.99822562 0.87689910 0.39119156
0.74854873 0.87252639 0.39035915
0.74556337 0.62012803 0.49304114
0.49680064 0.62184362 0.49627665
0.33156373 0.36290366 0.16688435
0.31314867 0.87037698 0.16695757
0.83163387 0.36179980 0.16725499
0.81634564 0.87030621 0.16812413
0.99110734 0.56600649 0.61952292
0.95723116 0.44616870 0.62274250
0.11786006 0.32349512 0.22705117
0.11461360 0.92041612 0.22836457
0.61372410 0.41690193 0.22757341
0.61395485 0.92674893 0.23046528
0.31653014 0.43540773 0.15136485
0.34340850 0.94210148 0.15388977
0.84540750 0.43744539 0.15363337
0.83303445 0.94554178 0.15450307
0.24787270 0.12527739 0.62351267
0.27703519 0.62435092 0.68002315
0.24697757 0.62460237 0.62460209
0.27496163 0.12509672 0.67913585
0.85823925 0.47904896 0.67140013
0.83080724 0.77614716 0.68366964
0.83319022 0.08174855 0.63454420
0.95452653 0.61794722 0.64394150
0.72692991 0.40894351 0.63560080
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0.31577152 0.12660846 0.64807074
359.16747114
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