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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 0.9948610561399289 0.9940907138100067 0.4035160021487776 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1133443374277691 0.2215859016929119 0.4018146792238452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2158642934211438 0.1106684797703198 0.4062718512657891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9910909843005455 0.3274427586022242 0.4045372241297531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1061976071377070 0.5533369944439641 0.4032506388515424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2242905174667211 0.4418424439690479 0.4046187948286681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9981410692585808 0.6656441435627357 0.4035205307676181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1164876991171279 0.8909569368115476 0.4037976132533235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2196178263796948 0.7813403596830271 0.4029800734617049 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3319964255525667 0.0055274570989121 0.4050654855447399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4404574641445573 0.2152312753991121 0.4047238935906682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5616534554575059 0.1167804076842104 0.4036031439194483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3365230772167579 0.3333075710046574 0.4040202918021715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4351869729705459 0.5490515612012987 0.4047126562748624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5459696301537376 0.4367245751924577 0.4056510964706624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3287373196933327 0.6666768957349241 0.4058536489454365 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4384474331864738 0.8868009195135202 0.4017394289832284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5561575576961539 0.7824432437027353 0.4048376493573485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6628483967820746 0.9980938563568609 0.4068730269471803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7708510925870670 0.2149870506772914 0.4037023072739107 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8888266583207667 0.1139689426825936 0.4036560706810109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6640722866257289 0.3328093592844872 0.4042554644678388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7832964930418786 0.5596831702547344 0.4027571476288602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8868295872661828 0.4482893897124187 0.4051579467452304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6650866708010171 0.6636431182587252 0.4063944608862719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7750812579494806 0.8918006099998180 0.4033185957261717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8865071424786586 0.7743736792151016 0.4031310529961654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.3328704754329040 0.6609803245803124 0.5944613634205420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.4436364549714310 0.8926834943772640 0.5965233977920900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.5629752489794632 0.7786740982495683 0.5952512653824552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.3372778000693241 0.9994003491650225 0.5950739101532662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.4441633787338102 0.2182304690657562 0.5971368776376415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.5600198343810776 0.1114797246107644 0.5960231447667781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.3305933145744697 0.3295327492963861 0.5945378436875931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.4454897331845242 0.5540242845212708 0.5982008609518155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.5517632261156227 0.4443884358330263 0.5942911499735291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.6706808633896856 0.6649943820580757 0.5948707542726016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.7820419022367479 0.8963584989086335 0.5986924952917289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.8935489408072086 0.7770293425945666 0.5946163403760619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.6664915844288011 0.9980498961905865 0.5947774932080978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.7855148790385728 0.2295852573027980 0.5973739623452561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.8946732127785589 0.1190302425235302 0.5966679272574169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.6685284218773589 0.3400403364526505 0.5939497218305317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.7827543390470214 0.5582367056357320 0.5977969199441264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.8882109182264203 0.4483244348726495 0.5967487314534344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.9976052183888978 0.6627057791627964 0.5967741689848066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.1167110915993781 0.8902397217905019 0.5971880039021678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.2247179489921562 0.7830795951925278 0.5932032650647854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.9950238954622389 0.9965983162958427 0.5962999027931432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.1131403170358816 0.2253335409951994 0.5979634872992809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.2206593352451126 0.1073926209161730 0.5932675230796329 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.0008412298445070 0.3409904505391966 0.5936965822661997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.1178237683435829 0.5598188799280899 0.5982222858562687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.2267070891488195 0.4468018525261446 0.5963361531572423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9936678211496105 0.2206541541180965 0.3919954108219923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1061903840760142 0.1114358088736186 0.3925816796849264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2197173080686917 0.9967347495990806 0.3942532215700228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0013773637980995 0.5496071063169180 0.3924271812765043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1094308847841610 0.4408740683847180 0.3939818904323948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2149533073788915 0.3306588512227745 0.3931466554393908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9964562883615578 0.8817743780170225 0.3930133767196182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1132301580895073 0.7728963189380589 0.3938284582179462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2179763552862291 0.6674686538365362 0.3919618150461516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3288190672622436 0.2245768723457920 0.3941305521988911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4449321963033291 0.1026890130477278 0.3912138791502280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5527098815070335 0.0043992433768247 0.3943835358155209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3276024829000255 0.5520242423839631 0.3924853954469344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4389947564932029 0.4474588389890715 0.3908383231317333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5570944366377726 0.3351688952510379 0.3922813919266159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3296974104148099 0.8916575068754725 0.3942135452199704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4384025121050945 0.7795028707548509 0.3935749489027188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5505828860934047 0.6703660017430095 0.3925982672528119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6655147025753194 0.2248117458609925 0.3945120557358798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7798702993696782 0.1159546744541231 0.3917706721298193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8892361716192847 0.9930250894998113 0.3919256672583996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6571159729796636 0.5492248651848513 0.3925540008549280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7785690119201963 0.4495792229259267 0.3943298888851193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8844031405162600 0.3268441773968219 0.3920804810906244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6699654229319620 0.8884875905845596 0.3913891984212808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7723485892774022 0.7792947747483737 0.3907438768094739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8893986349265085 0.6596648722336295 0.3945637384263799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.3399323563449894 0.8904530289477168 0.6058121867828746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.4513713116260955 0.7828669932171122 0.6086627164110918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.5608306746828848 0.6742483760661744 0.6062908514988848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.3288268048622557 0.2184465034600919 0.6063337571188083 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.4430485163008900 0.1142945292744882 0.6075076537454716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.5642413253127763 0.0060040448379653 0.6065889173133390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.3300399556683282 0.5536037521251227 0.6075001999217495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.4479961003474510 0.4425536838549746 0.6090186129576531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.5572583092324231 0.3341832669302980 0.6092093851439122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.6652164725006575 0.8968755506349368 0.6081173553437206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.7744263013902037 0.7802369190004635 0.6074333861321919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.8948296405766980 0.6716937716211810 0.6091823141117748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.6705928342024002 0.2165710115919045 0.6065618474256630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.7732502964497684 0.1069572724535408 0.6085652371021532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.8931909054183016 0.9951805462647251 0.6073251611118584 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.6752926831166381 0.5603719496794550 0.6060828136024936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.7845212204180202 0.4487348683767320 0.6073499376968033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.8914628884542084 0.3421906819389122 0.6091051187425573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.9988898140633251 0.8940105409499620 0.6088940428222616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.1082755711855739 0.7788720868547779 0.6080654321823967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.2222937470161639 0.6718760289480203 0.6079120243481864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.0015911021870411 0.2294939077994834 0.6058886506832204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.1208768609836728 0.1183787888433562 0.6061275555347808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.2197891438803068 0.0011510359663804 0.6069280312929169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.9978014992064225 0.5510558779823624 0.6090975667229852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.1062521970891944 0.4380966807950232 0.6077098841414196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.2195068115155035 0.3315314206552486 0.6058354114881432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1072324091206206 0.2202197026186583 0.4319543736981412 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9944747686343586 0.2221516036022904 0.3687337821054150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1057693731544791 0.1062494334887059 0.3696037936622634 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2189848708073391 0.0029783711852686 0.3719785701259884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1058448538705850 0.5529587151372882 0.4342503258607994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9985691982532483 0.5503371717740992 0.3722751124456253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1035802079005196 0.4383394801621976 0.3701042788430889 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2286475891331757 0.3401819283054960 0.3686566289233122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1046526789290495 0.8810818474708516 0.4312768270681278 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9890908122324267 0.8839056407986184 0.3693097455121730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1105831918870479 0.7754300861736428 0.3710601825177852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2226704746982520 0.6725850690740104 0.3705007734607133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4390081577320020 0.2145733963647666 0.4324774004240335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3302114725418008 0.2255308112179654 0.3710088126862129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4401545287358647 0.1076606699648727 0.3710515895204368 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5569725760204484 0.9960345426586770 0.3690689247424524 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4401952498793608 0.5613526873895239 0.4332828172605035 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3274305189790728 0.5477593159860124 0.3701223843410529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4477575804191056 0.4395231328250443 0.3690801120100016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5514755475476347 0.3287081560889110 0.3708472207989167 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4470100164923420 0.8947259279287827 0.4338392362995285 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3273923040024835 0.8870374835955663 0.3714983053624383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4368118059204031 0.7719167010766582 0.3701236312048668 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5579744974118950 0.6671312898691344 0.3689587947697177 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7777272226333123 0.2224667930639404 0.4326644122884131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6586045983805980 0.2152169318482233 0.3689905275162277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7708150280059879 0.1033114272656795 0.3711244800423076 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8906595454317199 0.0012995614439991 0.3701373980357213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7806780310613551 0.5540851870919766 0.4336655192704588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6622557438354172 0.5576595899462696 0.3684536490462686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7700113177661271 0.4373879548743530 0.3695373161287928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8962449876752179 0.3413619504665184 0.3701451194614346 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7808591007024642 0.8871453292086777 0.4314047837954320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6549271307372075 0.8870618976689546 0.3702976896860182 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7731500914463227 0.7727590359291757 0.3700591836586543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8888362158862453 0.6650424718424685 0.3707374486310074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.4463780742355549 0.8931389043511276 0.5663493509882337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.3392996462784238 0.8940749354615498 0.6300754032180756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.4490355783765846 0.7752229228768842 0.6313120014308956 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.5645627483557750 0.6714623808493075 0.6293563794215804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.4476373467898306 0.2247348067867793 0.5662847081982865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.3328482677337711 0.2248136885138936 0.6287469587137200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.4446226701338093 0.1102990035264016 0.6288054902566180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.5627543955638057 0.0085822932632715 0.6299152284365305 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.4437724745482010 0.5554003055732977 0.5666437880410279 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.3353599789814668 0.5553485888431479 0.6289350449493319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.4439822790223822 0.4435007939014037 0.6297284373380583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.5605825712570486 0.3388649423415389 0.6288250995133496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.7754503033542950 0.8843066827217567 0.5683074924669520 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.6715150273795939 0.8948811823756915 0.6291512924110864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.7865891372214175 0.7792281059375831 0.6298951920846857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.8873822760223019 0.6692473880075382 0.6282397466833846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.7829848155523189 0.2269755547504856 0.5684761670890665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.6632578786268823 0.2301445594298225 0.6298717277866591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.7763803753836754 0.1061664419033481 0.6294704033622526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.8940853063223241 0.0069354687365451 0.6304789484366617 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.7870749962431856 0.5635298859652250 0.5670420152997526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.6612774966680901 0.5558452519863949 0.6292933582491945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.7818285289430313 0.4390098054536009 0.6278931697527121 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.9015375107110027 0.3406262495686208 0.6275978901867294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.1153256433667471 0.8877404400331717 0.5684661372568215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.9992965196508987 0.8935043213976294 0.6314529933259604 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.1096404709255116 0.7739838731940661 0.6300302564593726 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.2282264530929388 0.6786626730851282 0.6276877302569163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.1220007677892516 0.2302478643636048 0.5662192152128902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.9968607636799123 0.2232170693084961 0.6300654780899193 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.1185287759244201 0.1098375673645777 0.6312170791806677 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.2284687403145840 0.0089543953349854 0.6287274308087136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.1153542302268888 0.5600298628614172 0.5662386606184636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.0033219902236602 0.5559980827023026 0.6293783827146566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.1201887550641277 0.4477777768013646 0.6304988666232140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.2255438882344053 0.3371948287568844 0.6282731358946790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9984730245493546 0.9992899046918490 0.4588077485771523 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2157572879399942 0.1058699881456885 0.4606830412611139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0021680817459138 0.3305478645752939 0.4606407755437075 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2189942014267712 0.4499118306047333 0.4589509784744643 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0001279595472082 0.6695089048272850 0.4607002854756563 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2131606625148461 0.7713333353030762 0.4602744558122414 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3315819250775762 0.9954789943770058 0.4598359418696930 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5584667915272715 0.1129127848441522 0.4594599055377274 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3311926834571142 0.3282598196120207 0.4595733383152167 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5514930227558622 0.4406421806689539 0.4590520035687424 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3301178673779093 0.6684940878723343 0.4585417872941215 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5480458157167930 0.7751724052454950 0.4613884773412154 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6683489153940938 0.0058357948904914 0.4587653981281501 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8940531947517253 0.1120709802852879 0.4581222339806313 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6633978089269023 0.3266458333175982 0.4609279726483909 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8876458386475096 0.4420902149092919 0.4606516457023369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6704972264714361 0.6689144118585928 0.4579840045715601 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8886016813415299 0.7768278238255800 0.4581552716575273 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.3288679993533200 0.6620193051438074 0.5388911585304209 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.5548109691644021 0.7837837321518563 0.5397766766437418 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.3284103870460067 0.9946117001624988 0.5384504698675052 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.5562511419538011 0.1092936496518422 0.5408471659625831 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.3352964995145944 0.3363247812781486 0.5406624319354997 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.5534702203938664 0.4410186619509863 0.5387058620252380 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.6681106736987714 0.6725550510599869 0.5396030921180005 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.8964447140041144 0.7840199298909881 0.5416113077765081 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.6660498675398692 0.0056848091944547 0.5398718980853621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.8966385003469368 0.1170673736213647 0.5402945414178607 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.6673051921699279 0.3382663094865441 0.5390775798657929 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.8872406696549199 0.4434597363175981 0.5395883361211858 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.0056286815373024 0.6634636982982994 0.5407177441626968 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.2231170617996238 0.7803847350201975 0.5403713903016985 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.9964331822278767 0.9994108168348780 0.5418705690765260 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.2293455225403635 0.1116336972274209 0.5419529981061980 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.0005679038725113 0.3320401586862848 0.5401389577351500 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.2257273334291387 0.4508626725109220 0.5391769154978561 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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