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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 0.9950392237905074 0.9979914856354517 0.4046740892376397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1041218557358267 0.2225738772857756 0.4058889532609380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2206472486434874 0.1200377878226152 0.4047810840768951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0022488183886747 0.3369049703301111 0.4058899597650986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1064170365508696 0.5632744058288925 0.4061268831808338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2202399138362298 0.4488985039184629 0.4070981791607367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0017984617747612 0.6640222806248703 0.4056560415842342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1065324568553030 0.8967301878718538 0.4038574507824743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2164697992164524 0.7823886234741431 0.4070220310978778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3365110243434074 0.0036144213907083 0.4060012651708463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4336801992052521 0.2183050478512222 0.4043428055887646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5544042936372606 0.1181934577893919 0.4079304593610629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3299788777389976 0.3362694131324186 0.4083550558358905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4500727503454192 0.5599189700691306 0.4048924501394799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5535635459349024 0.4407555485087130 0.4057800099039044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3366908415485442 0.6700153764880300 0.4058939177492688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4399894442111938 0.8874373957437518 0.4055041333549206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5463937005586215 0.7761230503278786 0.4046600694286784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6590638143417262 0.0001653449752787 0.4059628544689239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7703748246382212 0.2234720315214027 0.4040210296020332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8945993272777838 0.1188446808411280 0.4057632777968115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6663414928946324 0.3421560740773977 0.4069942558682145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7731237079788362 0.5527870081106432 0.4052104312044340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8884245891637067 0.4521822038136797 0.4063142901368045 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6646479709572707 0.6719268123888145 0.4083152992758070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7742631820137369 0.8942854013351497 0.4034693762765284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8834370559147261 0.7844168947785967 0.4082044094814928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.3349801295029553 0.5546199144526003 0.5953071039561806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.4439720703974784 0.7759443867331874 0.5935018546596112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.5501889225328715 0.6619637140666870 0.5946784028920663 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.3362262066729105 0.8870267293129730 0.5950494115968786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.4459458302682622 0.1029586356875815 0.5968368525616555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.5597192880832867 0.9964804883927846 0.5917538803194778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.3350728409165959 0.2256463353682488 0.5921535218319925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.4451452887718227 0.4440627212176857 0.5960326028103726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.5520583414866376 0.3278925289805826 0.5917134597091857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.6717531564324981 0.5552350769090798 0.5916607955572940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.7772199101864844 0.7798402480041162 0.5949843458596022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.8933676418382123 0.6612240227068114 0.5942373642665949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.6697707924518578 0.8931387961135708 0.5938325894188385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.7786786462500317 0.1123143792334359 0.5950572329314567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.8886126884723290 0.9938632926579601 0.5930913372746393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.6712254948156381 0.2178849803130469 0.5955300156727983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.7799000323891251 0.4424011812994596 0.5965755430432927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.8923417427182051 0.3255281491756239 0.5929044312266282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.9949747409941453 0.5463311208455905 0.5933283099572535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.1104970288088660 0.7717535428190507 0.5948998046610341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.2276512811047597 0.6607742006955308 0.5922733146995806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.0035996643580287 0.8880574558124997 0.5921292514003640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.1139678882865682 0.1067529525307815 0.5939928159657389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.2206193327721323 0.0021024531969956 0.5936452244173648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.0023599718255577 0.2198029023756169 0.5928791065292995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.1174404635763743 0.4414953237185644 0.5943362063657192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.2285360717903226 0.3360965627540000 0.5931345264827472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9936204581203292 0.2232031808242990 0.3941856293248411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1052610112156747 0.1109641091706000 0.3945792834337495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2236240892784581 0.9999993640120319 0.3944163875529110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0000517970344651 0.5569524005053943 0.3960140043974369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1170336665732766 0.4489852337082615 0.3927639734100541 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2244697699638785 0.3427090122721976 0.3950599016000332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0009431204404510 0.8984463561957058 0.3956843518858867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1125312812984106 0.7774923506318131 0.3927733829817548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2200539455473068 0.6678673573612832 0.3958640986557420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3355720105110958 0.2222252215868841 0.3938162834425687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4433719476587086 0.1198061935173744 0.3945590337192437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5543878777663319 0.0097420219660394 0.3960576196969595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3346287033348407 0.5606700141666181 0.3939583409050481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4420704135314296 0.4453910287200578 0.3950113517669684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5555329771365264 0.3435930520080301 0.3925871413337465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3339518831379740 0.8889905057365933 0.3927488430608015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4475083172269533 0.7825611701682844 0.3951451423767726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5588769107931157 0.6694461361995171 0.3957584185135412 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6684838650839215 0.2241713906097423 0.3922146836240723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7761745670154431 0.1188540667708028 0.3943824366634651 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8867871771429413 0.0018483564652484 0.3929369508757427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6628433915201860 0.5599807407361008 0.3932814899365680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7731753465933657 0.4459722758072719 0.3959259934967724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8880255868089301 0.3400543844441556 0.3954537934428024 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6720619947960632 0.8973721767059299 0.3931492275095316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7725851812978553 0.7756429147522579 0.3927587053669233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8852563679042306 0.6671594000399427 0.3949240277405483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.3308366096096703 0.7764504340116090 0.6045333509567503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.4442071477229087 0.6620905221930914 0.6049803710881964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.5604807086395823 0.5543650381692583 0.6073040141094042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.3305379440945964 0.1115757903364499 0.6054159901448676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.4437229492024269 0.9980868335399580 0.6077518401923239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.5569313616967070 0.8870843437832612 0.6070460800245973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.3388597302998169 0.4397630332992146 0.6063614692006088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.4423644679790195 0.3308542271643198 0.6056818639536218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.5564701207347563 0.2184471613773617 0.6069397845385160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.6721025904219822 0.7722618154287483 0.6044341225685755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.7859099820108616 0.6662473377498644 0.6052442149062769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.8896427991445511 0.5479577353870055 0.6075107718925120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.6724375482448478 0.1127708829279316 0.6049920318244737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.7716672346427157 0.9897320966849620 0.6051407953624474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.8938571359827435 0.8917386918371385 0.6058583894711824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.6734080487949606 0.4480594410030072 0.6043679977156444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.7774302936737089 0.3281806574233866 0.6070627853752729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.8957104418592563 0.2199977943315986 0.6042044214955130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.0035572927934245 0.7791729422687133 0.6061314311307358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.1071168114991536 0.6609782065145365 0.6049843038682796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.2194522625056802 0.5512031667756999 0.6056669939491224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.9979158697242818 0.1071206597724016 0.6039732818532096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.1169167123500829 0.9975303662314230 0.6049299374825803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.2272146925053454 0.8861626150025773 0.6070446376449072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.9993248242330836 0.4471971607061085 0.6055234006673152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.1044616866207840 0.3251055113732900 0.6058856874924254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.2223145818945998 0.2154031424956752 0.6044542031348163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1088970442473555 0.2257780968803742 0.4346366994670111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9891598534455229 0.2223594006047700 0.3720187468022323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1063831638607173 0.1041516263772061 0.3715706466858336 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2231202625149926 0.0087542005413660 0.3700974459299006 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1117530286180524 0.5586468588203775 0.4341987384239106 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9969873067486693 0.5604203661241681 0.3727474723732562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1030153213539703 0.4368893654792642 0.3737936087033378 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2188202236413781 0.3348706334538479 0.3718808956013022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1142887646066093 0.8968549264034249 0.4358341461874155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9938088313522873 0.8910342025896715 0.3712992231212324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1105947935988880 0.7833402560190776 0.3711830818943417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2278574013942151 0.6767882254071274 0.3729296655445779 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4411975061635191 0.2319861061223475 0.4358283775088715 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3238887231653232 0.2211544324621861 0.3718549585485109 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4388933159757427 0.1063109212346734 0.3711448220640400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5529530780638831 0.0037059881189306 0.3706181139231912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4404293655315682 0.5641200256741195 0.4342458876129658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3331613582018131 0.5611232818673074 0.3721915859735786 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4387426910847991 0.4459665807269064 0.3716977327114265 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5625265446308064 0.3377945271939409 0.3733704424665441 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4449922306854723 0.8856201055285374 0.4354501235614376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3260671558993110 0.8881629871637734 0.3712937693247661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4429952579726631 0.7729385697896189 0.3701042130057196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5614279183698915 0.6796111983353383 0.3705129834977896 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7746739945592164 0.2277851958570426 0.4348792254806180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6553535740688131 0.2189682422007889 0.3734019466882018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7699268171148321 0.1052011962331560 0.3710886776269675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8894212246742870 0.0112490039025411 0.3732366057833562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7719635386302737 0.5610033797361061 0.4344439113645382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6587213742240716 0.5588576318971856 0.3707340186147203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7817404785058732 0.4503933955665722 0.3735281774723069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8936467587858512 0.3405194509731984 0.3731188264996288 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7771492966927618 0.8972032720403643 0.4356759872802741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6568060460337473 0.8897659006627373 0.3716952951804441 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7775369240181110 0.7839822835323883 0.3722584534760957 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8948804659052214 0.6690600589631904 0.3728287013515202 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.4523272084999986 0.7809477867971921 0.5661268264625287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.3291930882794237 0.7746262294442557 0.6271608943613929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.4469452377884273 0.6556985534585660 0.6265702504107783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.5596258610015338 0.5606656816959494 0.6281739140395447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.4481818885745928 0.1091782356721795 0.5662846300593986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.3250020738975196 0.1048194116662719 0.6267256422676185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.4414656071855007 0.9914160502335079 0.6272666076921029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.5601207244627316 0.8912121249238272 0.6300080557570880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.4404621584210888 0.4371642734660251 0.5650674248124035 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.3305609848275075 0.4349526747348290 0.6285636397808593 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.4480764854487164 0.3297236216268263 0.6299070867931402 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.5618894127320585 0.2160846746770089 0.6288931106262552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.7857028309345184 0.7783249692594112 0.5649369398934365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.6685234598202228 0.7715480011785103 0.6270199343942717 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.7825632138005426 0.6630683087513057 0.6298254037280960 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.8902852621707437 0.5523391738773581 0.6267543212344658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.7764616328636323 0.1071241684158392 0.5655976488694933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.6661029445176637 0.1125880930386421 0.6289457996309240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.7831168582400452 0.9961716355281812 0.6285275146144155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.8868837623795567 0.8880656327405970 0.6298343140522114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.7715368645839302 0.4361332482170208 0.5656622421331384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.6643061757176273 0.4449552902322902 0.6287287143382270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.7851562387458708 0.3321915462388612 0.6270983124387424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.8900465984754177 0.2179723097175331 0.6289298534450039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.1089131300104790 0.7780634443926454 0.5637192200323868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.0027721355749952 0.7733142096824229 0.6292465379148652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.1140553895360847 0.6675786529236953 0.6295606530612438 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.2288348989998917 0.5624146270713116 0.6271102284250254 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.1104693904249286 0.1087171431822562 0.5654395694028915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.9949882756423425 0.1054775826115311 0.6282605723198197 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.1174778358044173 0.9963444873909761 0.6267829965997571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.2277826173429959 0.8957567927891528 0.6277165384326959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.1103563611296074 0.4433952916341835 0.5641204179715796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.9915209431664560 0.4397313543770672 0.6279497646128964 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.1133983740405203 0.3284912793243673 0.6300309471927492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.2238571626000821 0.2170100160230525 0.6267431938271127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9980470832304718 0.0049742317853663 0.4597645789372012 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2229658377748824 0.1068793614383792 0.4601291775026123 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9986694569772643 0.3312974272221810 0.4626575549464038 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2207181032369934 0.4451654567190313 0.4593285341310612 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0000956106918610 0.6676427631740200 0.4608363196812528 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2133263642505972 0.7774690825184765 0.4625653331589403 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3277561071894112 0.0049554172263823 0.4617991087426475 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5618546458327577 0.1198494773131366 0.4602903201367008 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3257896523637486 0.3337891743659047 0.4618936460285469 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5473136514787197 0.4415070981566293 0.4596144393444183 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3373283004593961 0.6695992526180217 0.4611828484989831 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5557486562880489 0.7743734980183919 0.4595659552803072 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6644886332384463 0.0025696509225516 0.4618806137208880 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8916737134608288 0.1165551505558780 0.4625812652460788 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6610779438687783 0.3298868610294279 0.4610996220771769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8821401884176955 0.4409352622477522 0.4625002201118056 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6607149124635621 0.6671741389120990 0.4601348774956731 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8940552277171661 0.7844067273542928 0.4605548801682421 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.3394022761294038 0.5572375929354081 0.5384645451939408 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.5621273310229761 0.6702939944705789 0.5371056789988647 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.3372229015522080 0.8817993848103830 0.5382099502357900 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.5510473376721886 0.9936990716589121 0.5375100622162294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.3261801427321299 0.2142016658158095 0.5370886024372132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.5544502366214141 0.3274847835811917 0.5392898900659913 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.6658733627500427 0.5466821306187430 0.5403193858676969 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.8854496542295478 0.6586211311787971 0.5399826554558377 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.6624496445669591 0.8819877696434540 0.5391233894693395 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.8866739416292015 0.9995835329525665 0.5387429677023572 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.6729865055411693 0.2220743096783979 0.5404264695848557 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.8926349643618956 0.3306068075307216 0.5386668598471526 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.9990546422573777 0.5473755788181889 0.5373932510205340 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.2153951984383509 0.6581739602505325 0.5384975901794467 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.0074548108857863 0.8903167846939578 0.5389327297108183 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.2177093225701102 0.9901564828782108 0.5402299446234516 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.0018854101684309 0.2219903222730335 0.5397454248032278 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.2256293365973490 0.3272656510064618 0.5379746866535757 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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