vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 11 16
01:51:57
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
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-1
0.00001000
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123
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No title
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normal
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123
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
C 3
C 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
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
31Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
67O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
3C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
22H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.74432000 0.00000000 0.00000000
0.00000000 9.74432000 0.00000000
0.00000000 0.00000000 23.42768000
2224.49973600
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0.11286971 0.89485901 0.14663972
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0.31850252 0.12698157 0.95720882
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0.30359419 0.14033456 0.16949518
0.46442363 0.30976375 0.18414952
0.44768285 0.37577436 0.48071881
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0.26658143 0.07109812 0.35635794
0.46456798 0.54818083 0.07755926
0.01325498 0.14553908 0.33619000
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0.07014146 0.52793220 0.43133065
0.30756474 0.74299682 0.26829573
0.82458920 0.56111491 0.81544195
0.16504373 0.76345822 0.10671758
0.14328672 0.77913051 0.41218872
0.42099627 0.99308835 0.26836329
0.92675543 0.27946718 0.77175607
0.47584135 0.81024363 0.18565712
0.43908256 0.87108206 0.48370152
0.23276255 0.93582339 0.19223518
0.26008888 0.01334458 0.42540270
0.27632526 0.57821086 0.35848542
0.02797161 0.64314865 0.32704934
0.98314544 0.21472875 0.74886517
0.55721482 0.98865635 0.10457854
0.57479214 0.08110357 0.44156508
0.81668019 0.19575952 0.25655408
0.91741147 0.01520568 0.76672665
0.64974179 0.23766928 0.10834166
0.65805899 0.32553635 0.41027634
0.87832701 0.44573350 0.28362336
0.98526728 0.97470922 0.44983952
0.97436612 0.33016713 0.18596014
0.94570554 0.32734056 0.48719051
0.71551508 0.40615680 0.19461424
0.64801244 0.49273662 0.99338126
0.75805201 0.09834898 0.35989397
0.02876020 0.34198777 0.19346759
0.50750799 0.18680426 0.33798771
0.25815612 0.14764267 0.96268436
0.55344723 0.48984940 0.10578583
0.58711605 0.57987401 0.43813498
0.82540490 0.69653816 0.25149513
0.44890890 0.73890737 0.39296821
0.65385768 0.73671696 0.10757781
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0.88881539 0.94546124 0.28163979
0.43652135 0.57605704 0.44037660
0.98435387 0.83546926 0.18293276
0.93590153 0.82944869 0.48607429
0.72602198 0.91038609 0.19169992
0.11777229 0.60176362 0.63353786
0.77546772 0.62287408 0.35984362
0.51943332 0.68229469 0.33428307
0.28514614 0.30551020 0.40035562
0.01485987 0.79925334 0.49997123
0.86478968 0.17916978 0.25404368
0.27708111 0.31071787 0.10933558
0.48388828 0.46721275 0.14740080
0.84886246 0.43726505 0.67998509
0.55021956 0.36856074 0.33387499
0.19528574 0.79037988 0.78697686
0.39896493 0.31835509 0.25322513
0.10240394 0.11291432 0.10751833
0.19897698 0.29866980 0.07279774
0.09519214 0.61295348 0.10981329
0.20929093 0.78897995 0.07111639
0.59160867 0.08478510 0.10829564
0.68835213 0.26491811 0.07183861
0.59187898 0.58448740 0.10856765
0.69384084 0.76265217 0.07116192
0.57595569 0.25938949 0.15856323
0.25403109 0.29759563 0.63609110
0.13995828 0.23562134 0.20159578
0.68249734 0.73642031 0.52328981
0.69000523 0.11436404 0.03331929
0.39476495 0.63831442 0.16630884
0.31126678 0.00910260 0.80195356
0.32333195 0.79104186 0.85146456
0.95758037 0.51230659 0.25281458
0.57472031 0.50181610 0.62345376
0.35825528 0.84580841 0.22936218
0.23107733 0.16441014 0.24496523
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T T T
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