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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 0.0049094278547832 0.9990235927560731 0.4108562547718282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1068692631917792 0.2127160312876973 0.4070441637669193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2202041663099070 0.1102430663154477 0.4103980445275076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9977283989738692 0.3269704554902327 0.4109819845080467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1160079908656237 0.5563163963261638 0.4063912783472493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2207640942072426 0.4353770613696669 0.4096810097744436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9966817769193026 0.6620843805170565 0.4083370466056486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1194387627753955 0.8859686444924791 0.4097517591714162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2297079764682420 0.7791063451454751 0.4088156922674855 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3429430938729672 0.0023402773306107 0.4100393194608339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4473083015409017 0.2237580773309157 0.4077815216833468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5494928633905825 0.1030885735867857 0.4093978415068872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3401011942119181 0.3277497935293777 0.4082189651205800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4449063789979948 0.5449282963852994 0.4061689616464202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5601319936821644 0.4394038251396011 0.4095633494284258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3277202875901305 0.6586598528028337 0.4090756611022854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4533875054305967 0.8872396271401060 0.4078728585426502 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5623383635173179 0.7794802609345698 0.4095060851064921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6668655036154083 0.9935488255370998 0.4078299614663770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7850870347806733 0.2192448772770026 0.4087482153827068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8939370722287363 0.1071639985780008 0.4085340206548122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6724263843510764 0.3270297532724098 0.4075822938858639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7738282161489657 0.5469195556915484 0.4071156405031783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8857876769832664 0.4379783276143816 0.4095386654938107 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6654341620067104 0.6596335999459312 0.4081399983448482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7764605604851098 0.8869927757747125 0.4092289523341435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8847089410667386 0.7710893441374616 0.4080905052219718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.3307484644960491 0.7836612260435205 0.5890125291219800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.4432105404746187 0.0074273793455513 0.5932921404209438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.5500047117381436 0.8902967488153253 0.5904766736649628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.3293057171606689 0.1194131375644358 0.5885523002500602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.4384891013772990 0.3380162835927607 0.5902107735747930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.5548531694552972 0.2267656571047857 0.5888916833358099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.3352269788948581 0.4514264525212507 0.5917271584046658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.4389040953625813 0.6689283644915709 0.5936771747920945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.5465521578667505 0.5538981289473608 0.5887335675161518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.6581877164469042 0.7799373165056143 0.5896579155097096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.7691098170169816 0.9987311240417487 0.5924668282957825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.8827499629582579 0.8961506496881257 0.5887093362990548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.6595352408947724 0.1122927856602959 0.5918011799433737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.7817266086373389 0.3370619919992079 0.5938180091320894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.8833078851261217 0.2236198569592558 0.5917679080883402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.6578094786956480 0.4425206908988820 0.5888436471114621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.7748511345132056 0.6749397186006649 0.5924876918769862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.8872068319726200 0.5537401900149532 0.5909970535427742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.9916449081667561 0.7806576290161669 0.5898292788850147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.1104136918843595 0.0039544154832376 0.5908408211033247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.2273149606669138 0.8983968469446609 0.5914488921884086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.9915310969710475 0.1124345265172757 0.5918546865300379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.1139908308617514 0.3437821495052352 0.5940137359304992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.2236863471160027 0.2248601950154493 0.5906811971099222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.9956443270756810 0.4519843537722818 0.5909331592022135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.1100464793904290 0.6666701398681172 0.5934550357893867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.2202356455431290 0.5548432849343452 0.5922419570925256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0000482013780448 0.2187012861899585 0.3968459753466971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1129534720065112 0.1132357090574645 0.3959304249521119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2196421279351582 0.9931775448664029 0.3987907568780960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0033549281304891 0.5539540311451392 0.3980712536185733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1226103694935476 0.4470751652903350 0.3967179862941160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2205556245610718 0.3274033963582008 0.3970379897617437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0029262283578174 0.8810712455626728 0.3961671216339462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1078235674886198 0.7679980528996957 0.3965031703952758 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2268714369554931 0.6646247500824090 0.3988947557658801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3344089014821806 0.2177651694114399 0.3953587104507526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4401443440203084 0.1044578068932536 0.3964960548770862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5533333775555680 0.9962027699553204 0.3985322356032436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3339366610572799 0.5569721714538983 0.3973123566318461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4450775964868328 0.4337278990049474 0.3972514832652673 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5592170469606830 0.3320865976789243 0.3958080380831987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3324875228928295 0.8882948260367929 0.3978798743894973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4550267100422827 0.7786517558039601 0.3971875691682707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5574564367952437 0.6576189905486641 0.3954584659632692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6678007492965810 0.2212347147291394 0.3963810328505096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7880293531440858 0.1115274676808274 0.3968792829970424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8948498586704953 0.9951709663168998 0.3957068608575169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6675503265220698 0.5519593636886174 0.3966608499439516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7838973111845919 0.4473597762230082 0.3990241178904222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8962547234630837 0.3345816515927471 0.3956981573825839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6669713061599468 0.8885313763343267 0.3987563898908419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7828569109993209 0.7758276725989468 0.3964221243848468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8981391546763479 0.6673739374635841 0.3980926748854230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.3292115229399213 0.0054941749782812 0.6021333271886735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.4413836128755862 0.8902091255314971 0.6008394841290867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.5498176977693527 0.7808650173337002 0.6031430008581378 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.3286548485953345 0.3427396863011156 0.6021102397487683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.4410442939600374 0.2323632024299408 0.6047108655247070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.5550471089469881 0.1132023731922408 0.6025713196958563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.3309679055570923 0.6700545523199465 0.6011907391166141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.4332592143810740 0.5527650535272982 0.6017756342362932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.5594040374976041 0.4511701356993924 0.6010700348948569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.6558830277666418 0.9995309260343981 0.6022887743191060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.7803591353127598 0.8897268403344268 0.6019416769854147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.8933086931762231 0.7859083448750867 0.6022625254377617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.6697545802724387 0.3361306867963693 0.6014180418962939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.7791431406948938 0.2207796266415873 0.6022370914491966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.8863869653648310 0.1103732085829286 0.6038943065430650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.6566020773627878 0.6646734319729422 0.6008114431397351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.7795090936174709 0.5612291677950968 0.6024219207604833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.8828797102698973 0.4440243226613292 0.6018100932677952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.9931511463447715 0.0068239446576941 0.6023557670198785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.1081112243936389 0.8917328219694287 0.6021896514635749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.2215602500256663 0.7883680423924634 0.6028828002688411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.9952618672913841 0.3345704489395156 0.6013078522657479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.1094302950685447 0.2275617977041910 0.6028066938620427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.2235402036910718 0.1205698004961177 0.6012463068106148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.9950610840017942 0.6762917510154687 0.6015183714991770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.1048009111630851 0.5613768059062911 0.6020281007352861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.2256901371241805 0.4521807130819736 0.6029552627054463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1158109339483165 0.2154261414393862 0.4374481071868038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9971032173513691 0.2136855170848994 0.3750713308844030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1143387907398948 0.1097120158855566 0.3762798373789580 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2206726705912768 0.9949972730259115 0.3759259521907074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1136329139299308 0.5524020828770447 0.4373373899345180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.0022621395063470 0.5575401423710027 0.3741335245194694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1146336179340830 0.4342315171792014 0.3758252693859299 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2199996979180033 0.3295638632999701 0.3765295483151530 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1202392462215025 0.8899149668287185 0.4386242675585269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.0034543250326086 0.8915525704515432 0.3732453578907243 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1149822783229682 0.7750424234929344 0.3769337919402336 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2366933434881994 0.6724537291946980 0.3753367961283647 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4518245104240118 0.2211224834399116 0.4377427217886503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3224881211282172 0.2119749743793783 0.3736753987622706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4452799227916208 0.0996251131260972 0.3766998652084312 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5637370590920415 0.0036561507357425 0.3734467355774372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4399652166819012 0.5469887913886562 0.4388541641809447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3349078634286147 0.5565191461490013 0.3750903092270469 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 128 H 0.5616471706924321 0.3394698884671156 0.3759177261154937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4500894319554276 0.8859635308906831 0.4381776565810099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3307544753593634 0.8923589112916787 0.3733113972013015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4439151573240050 0.7710815518774851 0.3753869344630384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5631782691593280 0.6627224614138376 0.3739435938873038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7808143712332182 0.2169588419623817 0.4394903233471973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6578213101295211 0.2136685328440581 0.3753408187093069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7743167314531325 0.1007723895123356 0.3751098545834847 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8966557986045450 0.9938293498415149 0.3736593032718353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7800116673234254 0.5447324977330039 0.4363475710692534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6652540085758979 0.5546335598786601 0.3753220316050001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7842829981561228 0.4428326254941702 0.3746911545889648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8943047908066839 0.3328226228435815 0.3737288350428465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7827486217358481 0.8914894573044645 0.4383220152996746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6670772409108944 0.8885490204199391 0.3770285131077655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7850209478095055 0.7763206136368234 0.3731200805019655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8895115351220564 0.6609817659736501 0.3731162196334008 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.4443633123141932 0.9995479449602751 0.5638383353340760 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.3193661437881826 0.9976157914111432 0.6252295958676268 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.4441152760166431 0.8861633155104348 0.6240640548455131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.5596818691978065 0.7911276390566681 0.6233346688708857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.4490658328627961 0.3433439538317454 0.5621011262559635 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.3298244959033864 0.3365944954108943 0.6252976211987437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.4401347783328290 0.2157456819543763 0.6241792437832481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.5532828681770052 0.1173015124148405 0.6264579818890424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.4410015178016455 0.6645945938036675 0.5635518603417566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.3325345658586566 0.6723570622774460 0.6264297894046040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.4473543347653074 0.5545547194835075 0.6235780039254017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.5558352327497209 0.4566768114813172 0.6252916846964854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.7774164391475206 0.0016056827514232 0.5623617621584927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.6589151782828946 0.0030360645272343 0.6256655439642319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.7767765554513660 0.8837462723122185 0.6246202675924529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.8854743442983763 0.7827488708119599 0.6239576327706294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.7693320096348563 0.3365744478258036 0.5624719644687393 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.6620029894812830 0.3405304858059656 0.6255675004202480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.7780547161226637 0.2279916016874617 0.6248042437318737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.8847970733624168 0.1112303491208357 0.6233533445906623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.7752266639112607 0.6652042471888584 0.5641239689206469 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.6554666538642235 0.6647969855896787 0.6241366733943172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.7747121840953262 0.5611372384082018 0.6267747272718459 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.8915609881406350 0.4576608100599994 0.6252173805658212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.1055819055699346 0.9981565401910630 0.5602507578527711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.9921367504120769 0.0047007468832339 0.6269354646205940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.1170340268846156 0.8939673863259339 0.6238969652312243 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.2299517449589442 0.7868965298051374 0.6260979677724753 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.1077310319643823 0.3346961230399723 0.5614529502827934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.9964962133743093 0.3342640403624375 0.6265697278066158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.1109456675256512 0.2233413364536031 0.6229815434266632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.2213791302420459 0.1157153922601593 0.6237389796687295 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.1092380329012602 0.6670937671627922 0.5637710444562793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.9954784962878853 0.6641841855727825 0.6266375574769388 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.1114842558384041 0.5589961829804002 0.6263970873604729 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.2236017684454190 0.4514733739171646 0.6239805604055919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0023368552185221 0.9988555213997444 0.4639528906438356 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2236451103358401 0.1062124800364379 0.4640651855333808 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0083536537885836 0.3333275598813501 0.4660917809013187 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2268382392078678 0.4344171913836762 0.4660446488514015 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9959823812398615 0.6603248252440640 0.4644404257553496 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2251563425827385 0.7792718297967259 0.4663040684322261 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3313797025122036 0.9997418652244328 0.4637231283032799 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5616266027933984 0.1091479811908731 0.4652253068011120 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3307732545332293 0.3231172311479347 0.4632794051713010 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5534135989113416 0.4366222698017936 0.4644031794031456 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3377685112917219 0.6671193118787452 0.4630400143888000 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5598273775611036 0.7781788124276979 0.4655603458306511 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6673615036997728 0.0017652620208871 0.4626253041841176 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8848208572480613 0.1071566175496525 0.4650105003397670 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6693635956025105 0.3236569561013896 0.4646736329262702 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8928463834443334 0.4346289490091714 0.4624324414439546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6660888942470273 0.6600634119831069 0.4640109049819386 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8873809524677949 0.7762252297138561 0.4636360035790663 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.3357695524540653 0.7858977635187911 0.5362984340682281 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.5465570570904014 0.8874574157162104 0.5371949681187999 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.3335370343384799 0.1211043153887311 0.5345911072552861 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.5494403182565439 0.2204835790930147 0.5345861687174859 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.3259348258554006 0.4414264368905710 0.5353295573243608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.5513040625493009 0.5636277322862089 0.5336652091328741 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.6660374174369200 0.7775224741963563 0.5367108433592762 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.8872923150848107 0.8979243559238684 0.5368371248191548 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.6618925063607938 0.1095378655724370 0.5344456354008059 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.8803226219513590 0.2226811828377974 0.5361806606570373 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.6692808485733307 0.4504045469637770 0.5370792368169033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.8930610772116909 0.5662346526372054 0.5363193608829449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.9952586846601518 0.7784895645417217 0.5369114541664606 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.2182591261453312 0.8919571434732816 0.5353132009589739 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.9957828800455681 0.1176838085967692 0.5351666595423669 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.2192546401266186 0.2294457463044997 0.5370967264976282 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.0012335801225306 0.4520468553112326 0.5340507283892070 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.2175245921725561 0.5637716985857748 0.5358577026933330 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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