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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 0.9947170075312127 0.9984708993698759 0.4043229679710661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1104303162154637 0.2221002798590194 0.4020421659867239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2176220966949573 0.1057138990926522 0.4063966575571616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0004341635078205 0.3381928183704510 0.4066142767601271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1143552323740522 0.5513563954626134 0.4034032898864457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2180874051453367 0.4434893638046127 0.4062055739969161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9951689431652445 0.6660716495810967 0.4044815120584860 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1051365166847520 0.8866748330299449 0.4035256786305730 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2210524593289063 0.7842675895435317 0.4033865584226599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3411081200824434 0.0052076582096073 0.4068196808423541 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4403884933829516 0.2195215534135855 0.4031004649335999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5577884482268965 0.1123939422959626 0.4062090214284100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3360443013665528 0.3362424517889521 0.4063928145105397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4404748379750476 0.5505667546696142 0.4025809195357837 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5542634017241898 0.4442709284404383 0.4062933508765525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3320350079561389 0.6686025994267613 0.4045474786355155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4385967795198669 0.8872867167160134 0.4050411812763965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5542199975651304 0.7758845353268572 0.4060693993790000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6615792286963750 0.9985881771878518 0.4040194243696296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7724834453731400 0.2164446353998328 0.4044844458778061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8965230846981312 0.1144316831801842 0.4036770859011757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6765970723001006 0.3397067766921291 0.4058748296842796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7793903152394470 0.5587882063960080 0.4040280819555048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8861624810212335 0.4440353230827850 0.4051352646330269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6676218750999058 0.6606724372819447 0.4044414315148279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7798760303347502 0.8932489176362467 0.4031647273030498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8848555194186644 0.7790254515645539 0.4057927082137112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.9990804222247196 0.4390308772504235 0.5951636404377237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1054332457239864 0.6649845529836363 0.5969896803479593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2241634979947887 0.5502239261376332 0.5956819302580862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.9974510233885577 0.7788067638114772 0.5961313245529439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1051319172872739 0.9981576533228317 0.5970464520029422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2196901651908088 0.8866884110172759 0.5946344088775714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.0035616393718979 0.1161446063807227 0.5965392864338943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1108107162520412 0.3306788349644164 0.5946758940755098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2211352948919952 0.2182192307181183 0.5945295736915142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3356124792006114 0.4392367808493259 0.5964940439262475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4428672388027555 0.6730752818637998 0.5960406670307288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5636800374098062 0.5631169342170241 0.5932266750218771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3301358854811762 0.7780718960046477 0.5943751519611038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4477372019035807 0.0042159877354221 0.5958424112509817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5544841565090156 0.8954547585620166 0.5935139995099143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3276276529763019 0.1092353815681327 0.5939487791241599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4413809591825013 0.3327840801717223 0.5951473444072070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5544183047415411 0.2171398953333894 0.5960355089004810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6672412965039568 0.4479692570351324 0.5957507101335699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7724789022479229 0.6634916490273768 0.5957369594045453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8827249704192147 0.5557862760931509 0.5950673942329899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6629229637259115 0.7753281875027814 0.5961331048030580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7784363152039298 0.9958603823077559 0.5945767484661060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8922669739829185 0.8894774078278135 0.5956078932253727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6683359761311833 0.1069082494461956 0.5958803125916026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7859901725560450 0.3405463895233609 0.5957195297194354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8851860714568958 0.2265615635417577 0.5944304344431814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9954461285333083 0.2204558132098227 0.3940061792972193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1076953895155351 0.1147481204682774 0.3912820275337417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2232846925904694 0.9954340835508417 0.3942367721659323 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0043862685106972 0.5552496553822628 0.3936627555503292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1091859382489972 0.4393877280741444 0.3949704827258276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2183547835205151 0.3324546172633373 0.3932065150210930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0008459968061333 0.8860925859351425 0.3943400757577792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1100975402449288 0.7718434037258143 0.3931523125670750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2210036357520918 0.6725068909551957 0.3938847923420155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3295955676075278 0.2179067784514881 0.3916811119345695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4445521210190703 0.1078296881289585 0.3911742532479874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5551807734154872 0.9961057446788455 0.3937598983782955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3364079380834848 0.5596206542011686 0.3919162065710986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4439790892366984 0.4401273947785528 0.3939898163633058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5536789181401770 0.3338289882901503 0.3946113509778876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3392794427184842 0.8954462808803459 0.3939404306349047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4500179691188569 0.7782524191494339 0.3938401601882675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5642167684565730 0.6732418904166190 0.3910032098008619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6647104898550499 0.2234873988605200 0.3915853738150845 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7783670174618434 0.1089373030045035 0.3949717062246831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8812839997711063 0.9943755747630609 0.3922913759987695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6613116407998325 0.5516437872524170 0.3925537341013997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7773278917575160 0.4471866855862124 0.3927463759059857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8899787605248820 0.3400925544793055 0.3929216363017207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6697201892034816 0.8843699954601311 0.3942981568430363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7804569528040221 0.7714376734094206 0.3936141269353839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8851627973724140 0.6672904074692682 0.3940282449681540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.9942368411147912 0.6689638696154027 0.6050987275781078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1086183521615161 0.5483780806140097 0.6062527626649619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2262675522121162 0.4525790936065386 0.6069236002406586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.9996972761386423 0.9974680721733994 0.6064912530394095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1138240088747676 0.8849212470795401 0.6072848049915467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2300440563741292 0.7856084754454428 0.6050594437267891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.9958811588104453 0.3389848104155805 0.6083659633151328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1094022294026612 0.2231885260535767 0.6073541549602992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2290441488299550 0.1170128892548193 0.6085367511410511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3324075621882876 0.6741717465553250 0.6054149196539540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4417559893918484 0.5502700217921619 0.6088014560646527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5616559782431766 0.4510401211336419 0.6080336963870727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3355665076816711 0.9967308352610126 0.6052295711836007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4434238374993080 0.8825930049709712 0.6085903608927954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5537989762610575 0.7789031539085137 0.6052819261634729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3321876563851325 0.3302141492534765 0.6068358488149068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4499879787865185 0.2220358901614825 0.6050690651906420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5601654830112458 0.1135438428361891 0.6083114174432944 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6597236617800671 0.6666396154480969 0.6053503978814817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7762721268109259 0.5537999095351055 0.6080396743244559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8924699158083156 0.4445459767449171 0.6052085498484252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6648276682140265 0.9965696997622727 0.6081617738371196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7766316692547861 0.8882004527799063 0.6057298488910766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8860195669719463 0.7732433233974429 0.6059360436738791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6730785170884018 0.3395973149053303 0.6072632701833767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7729676650700715 0.2184831474912894 0.6060599004776437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8929520792527293 0.1082734671250108 0.6052898668576249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1090896349630713 0.2204301809352999 0.4318335765461047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9960813073438882 0.2203880568159418 0.3696888731970209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1141179871869916 0.1102329812147503 0.3715318918795302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2322075601093019 0.0086777190229858 0.3700486015610386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1106840512918704 0.5492482290610400 0.4350149807038327 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9998860766823054 0.5570864798047871 0.3724994486357345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1111646707627050 0.4351197420113347 0.3709884139777186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2269949957133426 0.3374669925932122 0.3690748779299925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1133010307823841 0.8819238068032980 0.4341808589903492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9986083018948687 0.8846524313205256 0.3702803906262629 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1085838334674038 0.7697993626708245 0.3705174780157030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2216728649455813 0.6723707753485612 0.3710511606423056 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4507693876948525 0.2227966525749520 0.4317671524127815 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3342244480024723 0.2217804867477106 0.3716427699790499 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4430802683267693 0.1037716731755430 0.3693680221442290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5539207109455146 0.9999415184823097 0.3695408709360365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4486995863847163 0.5577362086511277 0.4337791750826299 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3322735391455938 0.5540294494303104 0.3717509963082437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4427551643888523 0.4363912232843206 0.3706254084646665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5676904785124579 0.3418531372173034 0.3722371781387318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4380500026330351 0.8839070910439892 0.4353798035241395 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3296598610887205 0.8816586388613670 0.3722453509499032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4471601115215261 0.7690953719235217 0.3703413743864508 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5539494586484253 0.6660038736321768 0.3707728262520495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7869319819236043 0.2281904683070958 0.4339404277198911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6663213766197797 0.2211000340600255 0.3716888167505830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7729585084154746 0.1068153291663027 0.3726396267813166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8905335492259874 0.0060987761071452 0.3712227264556137 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7713483623499765 0.5497553782425371 0.4327157093279237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6599221306267051 0.5508756402521913 0.3689800781667432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7833977569461567 0.4409885483020746 0.3710792061860920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8976435164705109 0.3423659942298420 0.3707664610513822 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7847886923585169 0.8942780810860714 0.4331095002765098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6613731081693177 0.8940383375058720 0.3722910760989728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7798202235317773 0.7741464547747717 0.3696663241616453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8938490726145982 0.6734415928438752 0.3711929648067376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1141059952155643 0.6675315036433508 0.5665537406863234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9978991484083207 0.6659399377858821 0.6275396376475380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1116253907330016 0.5463957902866831 0.6291484613823516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2241494027151577 0.4493382864211502 0.6278535603608436 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1167029915875907 0.0067017551015726 0.5667482468514379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.0001949545380623 0.9969350918278262 0.6293766355371357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1062976224155214 0.8788692246150335 0.6294628064213073 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2241016654487509 0.7773912973278289 0.6302743099554209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1117852783212589 0.3348472244960663 0.5678272000296246 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.9931656509426585 0.3348225599332955 0.6274485143617688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1164830782209707 0.2199307285814102 0.6274323737206852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2225042792871245 0.1192116439677494 0.6290149313568488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4410351050425210 0.6655307278291499 0.5654551374218366 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3242370715613550 0.6682091238490242 0.6309330004579126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4367817254322532 0.5487363611978983 0.6282976892068614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5644920410108671 0.4490724166447573 0.6295763520524710 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4474835366512991 0.0020492872713606 0.5648059328426224 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3316300256122231 0.0017866517956114 0.6295954234051363 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4472436735387140 0.8831861039875291 0.6281105478312577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5544052708406826 0.7763195757572505 0.6297450896937562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4403186253087401 0.3270699777529086 0.5647646752890216 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3278215792995736 0.3384096647335785 0.6292454924285257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4417579578600822 0.2205053685288205 0.6296358439185797 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5611082777581408 0.1147071346586274 0.6290873192381324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7767589135019319 0.6738365220117504 0.5655201600931510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6674953614754192 0.6665681609221852 0.6291386511050265 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7833777528973667 0.5550766167888014 0.6305194541776107 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8923581978851935 0.4502079566357661 0.6284518124706207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7849453266556092 0.0037407831378727 0.5680798123867011 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6597365479141124 0.0023070245297734 0.6281297954190185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7800272907568385 0.8805711599167790 0.6273752551502085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8894986967006731 0.7754677814395751 0.6275638148994622 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7807604789855348 0.3403917984074704 0.5647483743337145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6620688926686781 0.3407431003054287 0.6303442304929113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7834197351902191 0.2201879765478482 0.6302917362869970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8926780382170363 0.1192319962952486 0.6295893924780870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0002293953934826 0.0018211065457534 0.4596645291088599 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2216196038082657 0.1137491547715858 0.4599838057346029 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0082609393285238 0.3374271340200539 0.4619194158563685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2172390636578753 0.4388595123179407 0.4615269427368293 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0073620891148139 0.6712628492603014 0.4607864447717933 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2209835652452312 0.7718679069460371 0.4584441714460459 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3417738805599110 0.0057612509974644 0.4590700742399252 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5487442134274585 0.1068673412621273 0.4597522489415627 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3319031685861074 0.3325867593096767 0.4618494363162891 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5512348395882360 0.4405092309711078 0.4587356468506627 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3290606326674642 0.6594891320229378 0.4620129207287558 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5589942453423580 0.7813640227069719 0.4587511332726871 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6668218272079069 0.9987150496161217 0.4593127668633815 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8851239203576166 0.1106873292977378 0.4592999570227713 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6641205685281542 0.3297276073595285 0.4621155761334626 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8903664240899052 0.4476261985565472 0.4588129573223291 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6676606946936484 0.6714658741891195 0.4599919059364714 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8933719062644074 0.7832051212801741 0.4613401102483351 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.9964090139931971 0.4494647213430335 0.5405717784120024 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2233629475437005 0.5510246207637050 0.5407638998393843 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.0036333109248111 0.7749467044989981 0.5391035982172767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2275819916305350 0.8907478714607662 0.5382439828524896 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0018031321140861 0.1177688980305988 0.5407993179371410 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2290784907570518 0.2292227290065131 0.5388803601492276 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3327228907585312 0.4463172655618481 0.5418377892509899 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5508866096127605 0.5568466457393720 0.5402513804291280 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3281018675228051 0.7738710141297995 0.5382730416807159 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5556769736698459 0.8867713249597537 0.5383297718861239 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3298598398485956 0.1062805973354824 0.5415697482808283 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5483786710618763 0.2197719257389473 0.5411892750781583 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6663438569766432 0.4411135340648475 0.5381314558191028 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8883809459323050 0.5565616579600892 0.5413308482160546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6616874097515354 0.7731752512631427 0.5414286310723483 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8915817884805640 0.8881078944190224 0.5404280220041613 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6645739236654412 0.1084932491692487 0.5415149770288369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8826641991242546 0.2220440005945350 0.5407916883300298 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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