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#
# File name and path
#
System.CurrrentDirectory ./
System.Name openmx
level.of.stdout 1
level.of.fileout 0
DATA.PATH /home/jinliangl/home2/songby/bin/openmx3.9/openmx3.9/DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
 Si Si7.0-s2p2d1 Si_PBE19
 C C6.0-s2p2d1 C_PBE19
 H H6.0-s2p1 H_PBE19
 Bi Bi8.0-s3p2d2 Bi_PBE19
Definition.of.Atomic.Species>
#
# Structure
#
Atoms.Number 216
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
 1 Si 0.9989983509949054 0.0009055794081985 0.4029232242261593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1125769218035861 0.2220771337853615 0.4035795354798997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2190207106678029 0.1075355582080901 0.4037720950514043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0038482561861315 0.3337572742913246 0.4041300724444862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1148703334759982 0.5526754030382344 0.4012011172684354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2179952007201501 0.4372680912124739 0.4029335209186269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9996646413208109 0.6696413978313464 0.4047897355627157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1186879016890945 0.8951154508455160 0.4041890838034806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2225788723178417 0.7745057552261453 0.4056732516057267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3370971812441323 0.9975761321356775 0.4025579026590904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4451836507220908 0.2254767798782869 0.4016768827956628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5514492919091812 0.1081850765119778 0.4045888541936151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3385831519324924 0.3304385272280890 0.4036516491695422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4529944966324107 0.5561442396934281 0.4041007497846349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5558873280064144 0.4504931054890799 0.4035984263805413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3304277561103953 0.6674062769897166 0.4032155024444877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4450255857611788 0.8881550347557748 0.4040416725925748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5613186917896231 0.7843183424804447 0.4043246583795069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6665299460852371 0.0027262250886243 0.4034485060003813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7866605316925958 0.2227538425127497 0.4020076626173080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8850595547610081 0.1034683565582216 0.4045045714780946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6660904354067129 0.3359896665746357 0.4039210459831696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7839893376501234 0.5564812703194991 0.4014215453961965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8823583743669517 0.4369537161884672 0.4042850168149460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6668871061649512 0.6723609083281425 0.4044860448929596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7822114596679718 0.8946906174433356 0.4011821541859626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8934983524152695 0.7783299295194742 0.4063656808320728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.7791566785114450 0.2186539929934309 0.5971946815207304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.8806727543317621 0.4398619931470055 0.5966635021099249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.9960682853791392 0.3342926719588534 0.5962615118764993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.7725588802601392 0.5616901614011631 0.5957496854900231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.8935650863016582 0.7822484043787282 0.5982581148149595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.9954282944827079 0.6709508640663768 0.5967812582240318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.7706492830218230 0.8909874031005216 0.5969340795660634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.8853772455230507 0.1054376091153364 0.5985894905741713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.0043772092917993 0.0073007883105048 0.5942409413058953 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.1126510438881409 0.2274223101592111 0.5947012925241884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.2225794674366469 0.4509409497936327 0.5972530152476699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.3346118374237580 0.3367312849982840 0.5960320143013990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.1076762999503309 0.5623382958755073 0.5947757312543593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.2248188499855854 0.7779618180261907 0.5961248391441928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.3331414480134832 0.6616521435290715 0.5976445603281573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.1041201963567151 0.8923553166825436 0.5959711749410583 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.2199980512319431 0.1152786849467859 0.5975310220418071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.3289378506302132 0.9943493476191657 0.5956415046117539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.4493223269945614 0.2263297049437528 0.5942394256857301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.5620693685971485 0.4515332805562445 0.5989590399644718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.6677718326935419 0.3325427168190254 0.5939022776740369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.4445268545668158 0.5491494800605908 0.5953136183717294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.5472413287128798 0.7768086250984430 0.5954621080130448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.6670632494439055 0.6711122803002364 0.5944955077736102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.4441862294665864 0.8836874797933598 0.5974058826374734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.5561028732407315 0.1081768490261165 0.5957308683282916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.6614423000747004 0.9968042588775982 0.5949903184594719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9970988502806376 0.2157239042431369 0.3931455851771941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1167747573351602 0.1047553345534752 0.3915770599454282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2287359578451362 0.0006022176678627 0.3935581349126099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0073915122633847 0.5565770888816048 0.3901736849364414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1117945310176681 0.4401704351086060 0.3926892050657056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2250670500948950 0.3341527005236812 0.3931941863651503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9980532633364687 0.8919809548500742 0.3930618179907606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1188651093175050 0.7807139016966126 0.3921391264353660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2298140741429984 0.6688767492532530 0.3923467781233346 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3318480514691359 0.2209364651717910 0.3938193842334885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4496679457097183 0.1135103639067875 0.3939941510593704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5566450693093922 0.9948438219645431 0.3923210666969769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3394528066159538 0.5593740222039036 0.3918811597529054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4475845941972342 0.4431429385498892 0.3908477563713139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5589119002866118 0.3323465905017223 0.3920877462752797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3334392766016414 0.8886278432017448 0.3917021009890644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4512695292428055 0.7764087468279665 0.3906744094676291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5611860436517317 0.6735935444643248 0.3904504717364612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6747139422390233 0.2232697846734574 0.3935641852758252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7746205288841387 0.1031261316302231 0.3902009990764832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8850221967370886 0.9964827542908626 0.3904900462611574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6661119746235763 0.5608502345888789 0.3906549185335536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7783718303461061 0.4458489928251834 0.3902851439880464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.9010739908571685 0.3401362067018809 0.3926766602385303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6743922925680500 0.8948555101323845 0.3903190397074316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7861975344652060 0.7830401554431798 0.3927353550804080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8864398430582299 0.6657625031734173 0.3928705722119249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.7755656839639402 0.4440760515596763 0.6073543747550216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.8912952697481135 0.3378023459400274 0.6084222101913022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.9939993999859317 0.2272070981767728 0.6074782455548176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.7772704521127184 0.7823510084983256 0.6072701268860810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.8928154971963418 0.6704101698940748 0.6059908186508419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.9992606175947329 0.5619550665778151 0.6099148272197644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.7757959360362471 0.1151751211715446 0.6088484967510065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.8799764659064281 0.9964374161334973 0.6092053204975554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.9980703193580164 0.8938431090789900 0.6070158232278872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.1120585403237977 0.4473934923933758 0.6065990352300729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.2201984883068495 0.3396141847392439 0.6063701399122796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.3276658206113122 0.2259684640734038 0.6099026340884312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.1117475788825779 0.7796143403727614 0.6064016035198940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.2243774310650975 0.6683344295496875 0.6077628096037554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.3278605144533517 0.5526866076576774 0.6077054486913813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.1010270081276250 0.1085983557588361 0.6070903376371017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.2202016371678412 0.9985763931209911 0.6075384603360161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.3336679671645384 0.8945205306080803 0.6069901236552354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.4352875682230314 0.4402392415349822 0.6097558648610230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.5501514827538245 0.3302085809125451 0.6082669177984290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.6667558687086660 0.2210614655925818 0.6088568630960700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.4424300398775873 0.7850150065571515 0.6065326410092338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.5611348818903464 0.6718031902805683 0.6073504333213470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.6739990953588817 0.5628217876684437 0.6063441163896401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.4391537260574845 0.1144347435424620 0.6081628014690718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.5606036140572707 0.0038189689431413 0.6086046233495396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.6650177920112995 0.8891111861391364 0.6061421525640520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1094125629856234 0.2164566912655205 0.4330088561405744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9950742407361214 0.2153217191322959 0.3711465349367776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1100485366890670 0.1079336430414528 0.3696640026983305 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2282438136841968 0.0104097074963397 0.3711941682440710 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1130404498832976 0.5540421707689531 0.4340409765839097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9907508874262942 0.5500446205549068 0.3694457659587102 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1065456005568744 0.4347835268296303 0.3709939026287322 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2300023622923079 0.3385363747417087 0.3709622399459498 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1153381950931314 0.8944881070901770 0.4318047065744989 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.0064340621884316 0.8944031859810377 0.3691597713960838 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1219520528488274 0.7800259044573141 0.3683971834792362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2272509339394392 0.6743447246362295 0.3694817345271711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4478525121168580 0.2148341207162086 0.4345596960482558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3289636562501149 0.2263834565960222 0.3713971317159432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4472620291010002 0.1075466515587563 0.3703157716499482 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5625479468085731 0.0072094891559620 0.3713805030935448 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4506187020834959 0.5537682420874768 0.4309666443858529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3370616488288601 0.5613071253089842 0.3689049068750909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4555671994102812 0.4472331029660441 0.3707717887614143 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5544217624638740 0.3319164793695247 0.3692626589164481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4379364679044222 0.8821181449556963 0.4313099747647974 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3311625797999456 0.8873419532942544 0.3695688797906218 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4463456447887417 0.7730418602307114 0.3688172520783414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5591821812196961 0.6641101595801643 0.3701608251286126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7785198912440072 0.2193023633353070 0.4346131804687790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6652102528604601 0.2268397870834236 0.3685139623375513 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7774415911100692 0.1046794976200875 0.3709100735565604 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8895192272637268 0.9964113675409632 0.3690693661409028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7836828085624434 0.5541616679932383 0.4327033079408658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6614881247020864 0.5516641205849268 0.3709567918705225 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7778811756992224 0.4456418892461944 0.3688793560427783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8938790132443545 0.3438428779350606 0.3702476860123072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7767836674700803 0.8928585965302408 0.4343638392948040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6590100023738198 0.8872391380950342 0.3710405305261061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7806369894276212 0.7691873428342000 0.3710869701856032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8958400022867025 0.6639662072357878 0.3716279102647250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.8856943507317107 0.4401126223993310 0.5666179341947560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.7690651756172021 0.4501597085770188 0.6284851930869493 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.8791134461212765 0.3238418353022781 0.6315115583641762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.0033197428067720 0.2315060494489188 0.6305824022089453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.8923566332623447 0.7837996895285310 0.5672248302559333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.7736312907680628 0.7858000009734472 0.6296706234944963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.8867262954101037 0.6571054243649416 0.6305881960797580 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.9990173643252119 0.5650712141252682 0.6311386656365238 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.8931466297394339 0.1181379011729954 0.5676620971414337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.7794400333500063 0.1164437255794086 0.6305417935552361 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.8812088971271808 0.9951201671300732 0.6304844775302888 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.9974485460036883 0.8930548880408591 0.6305642124294722 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.2219744738325496 0.4411898266062112 0.5658291925025508 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.1111798634905546 0.4489604340506586 0.6287021395338318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.2159792049960204 0.3312672590000182 0.6308046297165488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.3386445335442204 0.2265007914761021 0.6310106260586674 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.2182956314265692 0.7739393109094400 0.5669382302601310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.0972871802045761 0.7744133383333017 0.6310397026039928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.2235495662540611 0.6613052775431696 0.6314421401389062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.3352935969405839 0.5648845482274631 0.6316970722614228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.2189877652187651 0.1161077132072269 0.5682960893845598 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.0998359227903967 0.1071705976297058 0.6310163081408294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.2137066324971710 0.9955181282178069 0.6305936874022661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.3290195747174276 0.8867787690933909 0.6306344327237789 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.5528993751705795 0.4514110739002983 0.5682754857583399 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.4349073023990400 0.4396518467778767 0.6291167683519500 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.5579768247932271 0.3334296168394870 0.6316273211902566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.6677294451006969 0.2278261713687555 0.6292574579250566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.5527129405417069 0.7813269875185300 0.5689864745814482 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.4437441405196808 0.7820162261933367 0.6310620006440100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.5513011898574082 0.6577773327898064 0.6296324951648303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.6669553575276370 0.5558140576441012 0.6320784369493099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.5565368739057662 0.1109785980975284 0.5677702791256886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.4391723960951835 0.1083846608884051 0.6286498184118997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.5498706882597670 0.9942354277100202 0.6299712959583333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.6738473665014603 0.8988497577324636 0.6282259647371287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0059225158938622 0.9948806087371281 0.4590484015860977 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2229492235961171 0.1058189808691060 0.4610726377627546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0028179440261978 0.3288025854799866 0.4574747239876725 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2194892778214695 0.4401360480666788 0.4599406123631835 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9948638343261211 0.6598021814937804 0.4576088230800393 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2214465608378111 0.7792732021857560 0.4610351065084862 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3270428377967183 0.9933555042089579 0.4598889778489593 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5538536934891958 0.1052383763575826 0.4586709338659040 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3369352408838662 0.3315548449971500 0.4590122620333001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5644299516297268 0.4497732532461196 0.4576836202633111 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3363021011723643 0.6623113654589993 0.4593614360569170 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5583038998240463 0.7740498568559765 0.4582235969543899 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6670411918374461 0.9980275241773118 0.4598090136194204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8938875805079255 0.1160677620697140 0.4583329265104817 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6627145522134962 0.3272402861987618 0.4599229344242595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8869970497243798 0.4372972124462535 0.4591439864804585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6638190058147475 0.6651214307763709 0.4599310284232750 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8860255114464483 0.7752096002748489 0.4593500738474484 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.7749253139839513 0.2205441469954314 0.5418597633716060 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.9999554496944266 0.3334749085579859 0.5409810876141257 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.7774554564476510 0.5542580881451784 0.5407587620119283 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.9966343338265090 0.6643051566018418 0.5416849271250916 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.7813364337253909 0.8908856553329616 0.5390022684697842 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.0015550351256991 0.0017263944941948 0.5419115749682993 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.1057010338372972 0.2212035388429025 0.5404709976245590 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.3278359713911421 0.3275443339137426 0.5403416425550567 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.1133319931561294 0.5618851044155616 0.5388125707449225 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.3330423961027307 0.6731901617147632 0.5410999692860149 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.1114239037645364 0.8919672882154640 0.5397732290586217 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.3239267123672468 0.9977692252250363 0.5395864420991305 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.4370410641088790 0.2160939064449888 0.5388356755798305 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.6670668575221623 0.3320496492730067 0.5429204103014489 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.4473472451686193 0.5563635971552517 0.5410618277787654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.6550399205227084 0.6612988633731286 0.5425366751593939 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.4351788611452696 0.8867040106376981 0.5396690405248089 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.6720411343390942 0.0071648303647044 0.5426036046091093 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
 16.1864999999999988 0.0000000000000000 0.0000000000000000
 -8.0932499999999994 14.0179200000000002 0.0000000000000000
 0.0000000000000000 0.0000000000000000 50.0000000000000000
Atoms.UnitVectors>
#
# SCF
#
scf.XcType GGA-PBE
scf.ElectronicTemperature 300.0
scf.energycutoff 300
scf.maxIter 2000
scf.EigenvalueSolver Band
scf.Kgrid 3 3 1
scf.Generation.Kpoint MP
scf.criterion 4.0e-8
scf.partialCoreCorrection On
#
# SOC requires non-collinear spinors in OpenMX.
#
scf.SpinPolarization NC
scf.SpinOrbit.Coupling On
#
# Mixing
#
scf.Mixing.Type RMM-DIISK
scf.Init.Mixing.Weight 0.30
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.40
scf.Mixing.History 30
scf.Mixing.StartPulay 6
scf.Mixing.EveryPulay 1
#
# Fixed-structure SCF for DeepH dataset generation.
#
MD.Type Nomd
HS.fileout On
Band.dispersion Off
## END ##

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