vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
23:27:26
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
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2
1
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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-1
648.00000000
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0
0
0.00000000
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0.20000000
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4
4
-1
T
F
F
F
F
F
3
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T
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F
F
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F
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F
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2800
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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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0.37757075 0.12093451 0.25979369
0.10895619 0.36601834 0.57244923
0.31438091 0.37251353 0.21687100
0.36271852 0.37177425 0.62309478
0.12741000 0.12060566 0.31274449
0.37029689 0.12510552 0.46869934
0.12223798 0.37394618 0.36288298
0.36865195 0.37482564 0.41574532
0.11866887 0.61915857 0.52078722
0.37498462 0.62215369 0.25957664
0.11864338 0.87056472 0.57296707
0.31140940 0.87135992 0.21775836
0.37799153 0.87322776 0.62300159
0.12277530 0.62295280 0.31100613
0.36382651 0.62228128 0.46940440
0.12323906 0.87235338 0.36542424
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0.87538596 0.12562506 0.46912156
0.61973323 0.37283017 0.36566488
0.87352463 0.37419568 0.41538387
0.62046207 0.62276440 0.52135574
0.87128394 0.62144991 0.25952485
0.62434245 0.87315580 0.57172225
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0.86500599 0.88053245 0.62739787
0.62393548 0.62038952 0.31237448
0.87372059 0.62218839 0.46869684
0.62275863 0.87040446 0.36409039
0.87195571 0.87370394 0.41652038
0.12462489 0.99279045 0.54734610
0.37190453 0.24513748 0.23301831
0.38658795 0.23446888 0.64424978
0.13389522 0.23800284 0.54662847
0.37983143 0.49683494 0.23256108
0.38890231 0.51080810 0.64323519
0.46260060 0.36884042 0.58490416
0.17564660 0.38750625 0.23273815
0.23311768 0.37297195 0.60544470
0.25439306 0.11698498 0.28727338
0.00591955 0.12163977 0.28405709
0.12347129 0.99624708 0.33881308
0.35999240 0.24696842 0.44048355
0.12456257 0.24646313 0.33789277
0.36599877 0.49737055 0.44278333
0.49897924 0.37188885 0.39284660
0.24697691 0.37838700 0.38783118
0.24580865 0.11297995 0.49243193
0.99593213 0.12117879 0.49499687
0.12638681 0.49121112 0.54419616
0.37504913 0.74654321 0.23269113
0.38833573 0.73292534 0.64486628
0.11983264 0.74162727 0.55001264
0.38028929 0.99641863 0.23217877
0.38415893 0.01294949 0.64462199
0.50129420 0.87415272 0.59729331
0.17595340 0.86459771 0.23683220
0.24216292 0.87041083 0.60198685
0.25076476 0.62281548 0.28626488
0.00023896 0.61755165 0.28318134
0.12066022 0.49818102 0.33673176
0.37429601 0.74871176 0.44303403
0.12089299 0.74731408 0.33857894
0.39358884 0.99681068 0.44272601
0.49615632 0.86157388 0.38812561
0.24434512 0.87705872 0.39282149
0.24172980 0.62786028 0.49456106
0.99085445 0.62247008 0.49660388
0.62050788 0.99406890 0.54364770
0.87415025 0.24874695 0.23519177
0.63965103 0.24861435 0.55415007
0.86160218 0.50046650 0.23048179
0.96487541 0.43126637 0.67066695
0.99092531 0.36989180 0.59956082
0.66820000 0.35225596 0.23186967
0.68076371 0.38670946 0.61889261
0.75676816 0.12018642 0.29092777
0.50529609 0.12133540 0.28378003
0.61804465 0.99919684 0.34005918
0.87631306 0.24918665 0.44231450
0.61829706 0.24789298 0.33932416
0.87473305 0.49969079 0.44126344
0.99717347 0.37314674 0.38822397
0.74619093 0.37199977 0.39049800
0.74653107 0.13279328 0.49530356
0.49741843 0.14687710 0.49729983
0.62695070 0.49842007 0.54834215
0.87107021 0.74988324 0.23467519
0.88922499 0.77052001 0.65794910
0.62345680 0.74727612 0.54649192
0.87454308 0.00032958 0.23362249
0.84108495 0.00555503 0.66042402
0.98945041 0.88042780 0.59949655
0.67151646 0.86722269 0.23716596
0.74995253 0.87140976 0.59643229
0.75171065 0.61660769 0.28801767
0.50055082 0.62069827 0.28485889
0.61754170 0.49752438 0.33952214
0.87272580 0.74940961 0.44301103
0.62796317 0.74716571 0.33694574
0.86624779 0.99882410 0.44291898
0.99887689 0.87589865 0.39125585
0.74856389 0.87233484 0.38977129
0.74017066 0.61809751 0.49198979
0.49404709 0.61837963 0.49607132
0.33018001 0.36316061 0.16653018
0.31431645 0.87087974 0.16699043
0.82650593 0.36301533 0.16656606
0.81693248 0.87139752 0.16826338
0.94582788 0.56429711 0.61351502
0.96904657 0.45371916 0.62634860
0.11872212 0.32422901 0.22700489
0.11519539 0.92146031 0.22813994
0.61142861 0.41781614 0.22824948
0.61356999 0.92820921 0.23019857
0.31645473 0.43688784 0.15121326
0.34383107 0.94310480 0.15380103
0.84352616 0.44012699 0.15392234
0.83362712 0.94749754 0.15445831
0.24432534 0.12345348 0.62413873
0.28146294 0.62150414 0.67941292
0.24760029 0.62565717 0.62388169
0.27770443 0.12420572 0.67962731
0.96250037 0.51533213 0.68999417
0.84782446 0.78531530 0.68973666
0.88006826 0.08768806 0.62882256
0.91543066 0.61144404 0.63853866
0.68568673 0.46447920 0.63427333
0.31798927 0.62275324 0.64766934
0.31452083 0.12437043 0.64795984
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