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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 0.0076384188508210 0.0037080171496959 0.4070053993309681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1065153586997711 0.2253298112377025 0.4061371778009017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2192942640281262 0.1165931177917901 0.4081690096420363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0047645851209325 0.3359629069829998 0.4072462154655085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1119399984328014 0.5580725537683313 0.4069838182755026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2166865195942439 0.4394840074096210 0.4102049360484454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9968924986549756 0.6625112309661327 0.4097807182060454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1055957606762296 0.8859124214584410 0.4079324592006868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2240609230830667 0.7752548126690615 0.4071990021431401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3377566452218788 0.0018758492113976 0.4075799725495914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4434740890761352 0.2267712618705279 0.4079108759851707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5502482453084835 0.1055304524722032 0.4085877338966211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3366295537311056 0.3372830046286732 0.4086200512151407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4472821477609728 0.5582385913238539 0.4069613076234524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5526266225651782 0.4387638781283481 0.4074557912809649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3353459700289529 0.6730793505231742 0.4069328340487146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4420444535841730 0.8949017948531178 0.4090288233615128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5630584609460172 0.7846959706043857 0.4072486859181115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6615434777427349 0.9938992021802878 0.4095044783923282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7728733852173598 0.2231727004621873 0.4067795986871288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8936433872752640 0.1161158859665229 0.4070169074430112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6621342690305052 0.3307679930741323 0.4092839193697261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7764139914282511 0.5491712262731904 0.4088264677490809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8817574159550768 0.4401945726531311 0.4106435427369748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6693287032158701 0.6684831938193738 0.4100629347194560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7764939897910181 0.8832138566551772 0.4071086966201091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8893142921393498 0.7836609240035575 0.4079420550967650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.0051741020996597 0.5586459142556048 0.5912714518012195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1113198314749217 0.7736566217564667 0.5943779784481190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2260276690055979 0.6679231204941835 0.5912536645186881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.0009960840567707 0.8923654855139347 0.5919385329662832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1151560339120811 0.1179077183380183 0.5932063416636890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2174752292578679 0.9986086980458034 0.5927836386790637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.9958635110269137 0.2206849075649969 0.5917418625875793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1190618620761473 0.4512769454810024 0.5944863038896219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2209991125594275 0.3319238753743346 0.5896711152591879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3418078417872138 0.5616983234897449 0.5907700457918171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4417297157904939 0.7720230660516483 0.5916970121160895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5586560494127315 0.6668987506680589 0.5904246699787495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3415746972679828 0.8929070278206901 0.5907047606621557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4447810601491067 0.1094999340966916 0.5919311794906621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5576549979891632 0.0040842878565791 0.5898588071357368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3314190168297649 0.2201346812461329 0.5907720210984253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4448484419806763 0.4382502768214399 0.5943493507709572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5508107063647766 0.3332381741469271 0.5926516640654566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6718117979463034 0.5584590868404770 0.5893424285561419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7754566393031903 0.7834631475213676 0.5912580469373991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8847336501343606 0.6673310975277110 0.5916187987191805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6632757741174253 0.8854604763730254 0.5915612035094068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7782518698279683 0.1126781602836442 0.5937106452917401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8934656566874744 0.0002974348548562 0.5915622403308393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6676211132651289 0.2169240412293073 0.5911966694941980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7762093205586752 0.4377478111663529 0.5920913088505333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8859433863149245 0.3370807291195528 0.5917163118428451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9954462993059308 0.2216817026130221 0.3982812490371907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1145578633604052 0.1092258978173516 0.3977619619669731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2182975460414825 0.9971923296662473 0.3963070779655886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9921791015053223 0.5526485687950415 0.3982196527969364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1075818095278214 0.4490047805098460 0.3953492972780757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2201824645399732 0.3296446736932487 0.3978744270882054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0012426374633182 0.8866630397674785 0.3978336392830004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1130552601519830 0.7791204679336533 0.3965409305908705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2240347485191755 0.6649241428093302 0.3977233735356862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3347464818971984 0.2254210298797918 0.3979479905372104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4494831955074541 0.1102895879289121 0.3964951721603409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5552660949520658 0.9972049560538713 0.3982664379764866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3301861877454431 0.5625214493482510 0.3975503188814823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4422570838023056 0.4392090874302326 0.3951657514641251 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5606080337001478 0.3367829555819438 0.3976507012164914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3306477663747039 0.8913355025930236 0.3970512577275249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4425123351338719 0.7749200240837697 0.3981987880968697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5552936148622644 0.6631586134560068 0.3962103161517533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6669179451431196 0.2293925165604014 0.3945542753481138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7800954823691896 0.1088598797964440 0.3965860911735934 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8855768037324624 0.0003120398822682 0.3976753863167470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6653319035871037 0.5537736807923834 0.3978902368920522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7798817903153397 0.4398729730737512 0.3945598739345453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8831506307761814 0.3322365375320783 0.3973930229188525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6708440506736593 0.8950627386882430 0.3956911637352221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7779042450625665 0.7778690981590366 0.3965204648693162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8912936320347828 0.6662608364255291 0.3955378253951863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.9970278973890364 0.7802215137915285 0.6026806786389227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1183950839659612 0.6706111832073421 0.6043971452946815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2191486403128774 0.5560304431864662 0.6045383623745391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.9991554359695043 0.1135353312838339 0.6052838505911989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1076881218803338 0.9974220882698593 0.6023239568822890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2239300531873234 0.8919494922873877 0.6024833602854879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.0001123186807238 0.4396547857104484 0.6024392161999593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1086482152843829 0.3324593515058187 0.6055736562872575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2212131441605933 0.2250139487405670 0.6035843500193500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3354320032633631 0.7742751351927860 0.6050809621080969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4403580515357161 0.6651798122565646 0.6034268048466306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5538534013864809 0.5536114930679673 0.6056265010404203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3314611789029844 0.1116981287954406 0.6031558364342527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4390963541502311 0.0003493495826794 0.6049087355937565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5592254563781727 0.8923581491684086 0.6017955442543388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3403423752962804 0.4480932781756263 0.6017607014929461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4458063524575117 0.3385284903538543 0.6054275987628440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5571111257008166 0.2181416525671428 0.6031577084553690 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6647483566553948 0.7822928272216852 0.6040177348624066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7743720871526674 0.6643371813349073 0.6018267265460294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8851145306758746 0.5528773230766866 0.6054816756476727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6628253009683670 0.1095861681555417 0.6018895627487565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7858194181917688 0.0026860725705608 0.6049089744190834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8844605268810538 0.8901599085281190 0.6026606395290257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6653071646242420 0.4448916411603531 0.6021262549253001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7808437882377883 0.3318948360931779 0.6032036036783938 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8880847773565084 0.2264007505569836 0.6028565139008236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1170650229523052 0.2238333234760086 0.4362020650245489 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9950747177252743 0.2164209765210766 0.3756712112735331 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1148345616278166 0.1054114501872575 0.3722205433533417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2241096326782367 0.0087136698112373 0.3755294284911878 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1060400545950381 0.5491811338547586 0.4383817866804287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9947359727013808 0.5626148025248403 0.3744603582397520 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1111486111868397 0.4473826638765437 0.3746886248773047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2286498417918428 0.3379256757317122 0.3737087769294687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1055783328040215 0.8887053524042922 0.4354923025155968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.0016606403303699 0.8894749556199798 0.3726200514343245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1164096438819312 0.7798595981377516 0.3754124241948516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2281032364077336 0.6685097689691388 0.3739958142354813 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4458469724482597 0.2178213959120792 0.4387810039218762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3342753275464650 0.2194553531519116 0.3740732342708640 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4447768177781411 0.1075933600404223 0.3761062919944073 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5577581144782550 0.9967472583628553 0.3724556007573770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4470992825196439 0.5515507584795171 0.4370185363258097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3321382965946448 0.5490777042386126 0.3761149823384801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4386504233643026 0.4370757335742724 0.3759664444341909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5609767562346885 0.3387588106129377 0.3731154869401802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4448971839596303 0.8920146019263467 0.4360679606157335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3297797826301258 0.8845230905343481 0.3744908276954616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4488026848408270 0.7739876436549439 0.3726385108065757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5560414500982047 0.6703183230412997 0.3747622429157883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7800761944940562 0.2251564449198603 0.4370572458510812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6660333366562559 0.2249961649463940 0.3724197110418533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7806373068924889 0.1036311339218932 0.3735546673797409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8881612110777328 0.0032335257579587 0.3729379751951839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7727879466098768 0.5539819191324552 0.4367087780659055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6643821479270197 0.5559613240663887 0.3747114237553795 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7835078458773297 0.4434475283909922 0.3727687232054122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8982483959421760 0.3395657646519759 0.3734891653483918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7699726182533710 0.8827417399545511 0.4358811358968960 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6544037217182685 0.8831883150842426 0.3745351756338491 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7804771865318542 0.7688437305598214 0.3750029079873531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8877204694743061 0.6663598833324242 0.3745118530791766 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1062123369373083 0.7759536457159487 0.5616793450387911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9919726191382393 0.7749979549379740 0.6260844355359052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1052486613869126 0.6610357121141275 0.6275860611624426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2316743800607078 0.5628566776300314 0.6266614961747857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1083533965220976 0.1155464079653017 0.5628568042775353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.9965391683640624 0.1092588044803441 0.6241310357156252 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1151794681483505 0.0005570952983002 0.6238201009168661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2242743131024345 0.8896642790573124 0.6275400176671855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1072499292335974 0.4401319807044364 0.5648180342557828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.0028334000531339 0.4488083931013975 0.6268370833861306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1134128121071744 0.3226721163491134 0.6244844976129965 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2190277633337391 0.2233735225349160 0.6257037420116345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4471565769942754 0.7745868632138458 0.5620602604397343 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3337532392077690 0.7746822809804557 0.6244927251514649 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4515843294251725 0.6702294368169287 0.6261740670050444 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5644331006968736 0.5646347660907685 0.6258353442445671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4397151901870209 0.1082863526383300 0.5625748530571977 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3271463258572130 0.1131302667498902 0.6269002313706671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4489658062565278 0.0030238045590987 0.6269712783348816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5630575732900350 0.8904121136901761 0.6254042071699270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4420223359788525 0.4498636302876442 0.5628335012992742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3304491755989307 0.4380691506046959 0.6268283219330837 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4403372339275846 0.3256551506785765 0.6256024344176609 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5638396485901630 0.2321975162700751 0.6272333612119334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7853236411814694 0.7835917819798832 0.5647161423697235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6568332335459929 0.7709968092481208 0.6240621815157340 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7783386501278167 0.6685183433509644 0.6274898864588649 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8859377594592366 0.5569605813168037 0.6255726837645883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7765651696858319 0.1164663297609026 0.5624092822273734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6606826806698585 0.1120806236484264 0.6254964699738619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7800628114763879 0.9926878826143790 0.6239554109259046 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8981182061077930 0.8991803669079902 0.6250477396832198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7819054634980037 0.4463316374854618 0.5625484545904659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6650062010070588 0.4431067598292619 0.6246908608188386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7722569587825010 0.3237799229556865 0.6273472398347137 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8891964424656935 0.2249933853338062 0.6267593607411839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0028612184682856 0.9992391747044455 0.4649826718598613 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2275370905023554 0.1172771707221933 0.4637244956328257 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9956353529016780 0.3344062772177410 0.4651787912697820 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2126367442672580 0.4382670777852922 0.4644778621429233 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9917289903725743 0.6623376403240815 0.4654863219531247 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2192056515057381 0.7806402975567784 0.4650069156379798 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3342428320782823 0.0065157952636487 0.4637704723960905 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5492340622750016 0.1056793799859184 0.4627145381264423 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3345112921650147 0.3320923577433882 0.4633157874065545 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5629007490955678 0.4508653608415162 0.4619637278514200 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3355343991665223 0.6735363929066921 0.4648530993620018 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5534566190555519 0.7769694078467607 0.4646508113291092 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6685051252266722 0.0001922853237094 0.4650631066212211 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8906121651629805 0.1155044670203761 0.4638747650805967 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6622395732340066 0.3265251631466846 0.4634166838092124 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8928729064790998 0.4410177585536258 0.4649000663680076 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6613688377358603 0.6607829683920041 0.4633098330093775 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8888613681073830 0.7763124032234447 0.4641509350313318 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.9955188932609137 0.5529713743674516 0.5363776071368106 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2206783944997311 0.6723905160113627 0.5369847873445035 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.0047949166823718 0.8918154327393457 0.5365269875713016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2172039987797288 0.9997118346777402 0.5377726877764228 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0007397052119252 0.2274694472762320 0.5356957288844933 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2270423873984295 0.3318139738530027 0.5368526433536379 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3327049330585212 0.5546620588757655 0.5355255157818689 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5569740868623682 0.6682585701312336 0.5350506292587774 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3392263357734591 0.8945330584023040 0.5384633140219115 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5592645867866725 0.0000668582735019 0.5362544417505497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3317310582365001 0.2268916044853060 0.5361505974336770 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5633730476220915 0.3384421463728707 0.5364926658676459 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6627063132235878 0.5531962973180345 0.5351047035086353 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8959919214424028 0.6690008381010096 0.5370299895148627 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6648783414271088 0.8868026063385968 0.5370062855256087 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8938015631461274 0.0025726971536515 0.5357615613965723 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6612417617944710 0.2214354926462672 0.5382471609823702 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8948353335207847 0.3321998120727070 0.5348149381799980 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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