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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 0.0026828332631101 0.0009535185970754 0.4086185501812119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1038526162519412 0.2127087354691489 0.4055109162670675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2233254429726676 0.1094534942672284 0.4071963086337141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9908496788031939 0.3250884549067897 0.4050233785843037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.0955465408791710 0.5441416856404813 0.4041304112994228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2143024158510031 0.4458624625473778 0.4077333827302712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9937645364489094 0.6616828088626524 0.4071039857895395 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1077315910218288 0.8794386230157449 0.4060226320198532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2191618458764807 0.7685181935782575 0.4051192563781348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3274225868639227 0.9897489978769517 0.4084200837431621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4411503641352964 0.2166563720222703 0.4058797707551260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5528064923521150 0.1103966365219419 0.4082512146982712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3317809481230914 0.3303364015719035 0.4083836768389904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4333275766405757 0.5488479538916429 0.4054002278651722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5467072194966414 0.4436460813961989 0.4083370115085714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3246693174521263 0.6673811231356098 0.4082987227624095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4433881362178499 0.8837866679127238 0.4048043523070575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5501235733259330 0.7680439339107225 0.4086772630670549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6634840960919434 0.9953432540710818 0.4065027421380230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7628828671242559 0.2125000772595035 0.4065438883527305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8792093418294876 0.1005683011659035 0.4067141912119990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6577164960286345 0.3293144576991952 0.4082698765728016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7729197411928133 0.5474075540085297 0.4051033273395644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8759353266311347 0.4346175650226173 0.4063416877875918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6586194298466246 0.6545351994188592 0.4087535088320703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7696064663833757 0.8847032416050825 0.4069579704774298 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8865707133305346 0.7696553401326450 0.4076711037979786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.4456025450949263 0.1126048519573068 0.5926304244115859 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.5601972995876211 0.3347883089514800 0.5940033830841446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.6725112574559291 0.2208054904362295 0.5946040267755169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.4534609990146112 0.4520070461744979 0.5934862016268027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.5629060319376780 0.6764172125127407 0.5952769006494097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.6759283305916897 0.5570681732328840 0.5919708328577560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.4460740345135015 0.7772235801881748 0.5933262846252084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.5699120126388477 0.0104444185877109 0.5966623096792458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.6679993605211472 0.8925018844924201 0.5936684181951402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.7897035606418968 0.1179691940532689 0.5951512372726213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.8922435577354482 0.3372072695581925 0.5939729182526652 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.0072466666227911 0.2213762929292503 0.5932740270650109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.7804306055743027 0.4469273276104141 0.5927045429206028 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.9003562993835177 0.6747997170993062 0.5941846673629080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.0006108135769474 0.5591356938247903 0.5938635587717337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.7817418748811271 0.7857706105821820 0.5919212405453133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.8962955176621761 0.0015764400654812 0.5954243905208579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.0041924529358864 0.8926532358321152 0.5918236974764215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.1214412148498164 0.1225998881573745 0.5942610969313991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.2260685614246614 0.3366639709546067 0.5938895420598848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.3362391409169535 0.2302298740882645 0.5930678563979398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.1203660503231742 0.4548070359561632 0.5939858413959813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.2230534077629586 0.6720278500339288 0.5945628498753261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.3452881186320589 0.5593366981209081 0.5945682049385913 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.1232294131230084 0.7845343911795347 0.5920470969343435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.2353021798041498 0.0064700029132570 0.5952974540916337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.3476865130521441 0.9012040453393402 0.5921961347080910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9972592397942813 0.2168833043291385 0.3957504993679363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1065284893902537 0.1073734226135795 0.3949567528235202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2195461340487159 0.9976540799956045 0.3963099121755833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9915532484571458 0.5445202967655068 0.3927792541808114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1040000151865532 0.4442564909490778 0.3938431465889496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2135246153019656 0.3265555170957862 0.3951740880129479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9994267023807425 0.8876132688964408 0.3962613072357570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1054743103139366 0.7666440137484614 0.3962382049677743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2135051391140020 0.6642571568194801 0.3938888485511505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3278204844572638 0.2118974250239054 0.3932289738350315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4347559424035478 0.1071555445318495 0.3926583616107637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5546613194570348 0.9964820390346141 0.3925591609780977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3218551687624727 0.5522682873101056 0.3929705495204434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4329080354106733 0.4391655055281298 0.3929078659087511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5486357964844074 0.3297955294171585 0.3954134158302678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3305613023586398 0.8826449969544148 0.3946257734163908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4313051294594867 0.7707483932462045 0.3950324897853513 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5561225195701248 0.6631364780231904 0.3959117666021030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6656959462238652 0.2225630338209270 0.3925687482831074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7716251930167511 0.1003343969197956 0.3937057272992033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8886471634192654 0.9985809871062848 0.3964654236809181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6588081164946979 0.5500101614392707 0.3927781434712478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7658518497740611 0.4356663256429734 0.3948818801154594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8827616961312256 0.3296371529114624 0.3951758265509306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6555948202323327 0.8774735605032263 0.3964190054956707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7695521273974170 0.7660690419602035 0.3932695745103229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8770761784044593 0.6547671609601931 0.3929251681409635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.4498185758650309 0.3341969699447748 0.6072787406599831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.5619992884021483 0.2296882290600309 0.6074762984058122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.6784567969278297 0.1240434591764643 0.6038935660518751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.4471185876863904 0.6663944529316220 0.6051838390270379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.5616257746557806 0.5587398284950276 0.6040190765758602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.6737280517671937 0.4480629740756168 0.6050981980948066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.4550366505187896 0.0053487786285699 0.6067925098062028 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.5567329021891423 0.8886672802227512 0.6074919226065117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.6788876418711847 0.7817795273389034 0.6065641551970873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.7878667949192291 0.3452541116657055 0.6060760745745248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.8932079028161187 0.2287170878867427 0.6047343606791232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.0047832324919038 0.1134249012674867 0.6060035480717907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.7827933831027806 0.6670099364096501 0.6066719419876111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.8870004870244207 0.5535066179675261 0.6072689827011477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.0020761313802636 0.4469292008948627 0.6071596390113941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.7816822468201576 0.0108559573298650 0.6049871004758567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.8994650627393730 0.8945220220631477 0.6059788847290224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.0046590340950258 0.7833829951061716 0.6042424996737286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.1139065957970372 0.3366141481785594 0.6059325118890603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.2318350700858688 0.2207312754701864 0.6054742114864099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.3392803595428578 0.1131353451806326 0.6060456165205123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.1154828494586038 0.6766075018434009 0.6058289371194219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.2284561528850977 0.5552171522042292 0.6072365510455395 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.3400181339648627 0.4523184146925676 0.6057894989468612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.1201126323318448 0.0112001682680784 0.6067535621538689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.2319590719723082 0.8894599202090914 0.6073561926434935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.3396231427355496 0.7840667832763679 0.6037508627537360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1040509055248449 0.2102092889267927 0.4350167576871679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9834858697303431 0.2113655907246234 0.3730714948134864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1041444498052733 0.0996848247579899 0.3703320683472837 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2184005695911120 0.9935328910907127 0.3723325585908780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1023231292393421 0.5533063127403189 0.4356866268583385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9886426026808659 0.5432845486138291 0.3741354929478859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1062822491875030 0.4357398805146809 0.3739557955358890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2205943662247594 0.3252181818752931 0.3724198613330135 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1032018105378558 0.8862385788926532 0.4362736772995832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9909609236960484 0.8839464395814248 0.3713186573230933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1049251015378806 0.7744597198627003 0.3737700568612119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2176891625049850 0.6634512475281179 0.3742522260162814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4404246714869776 0.2147301560213405 0.4362300078951120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3242314832862484 0.2096777221480861 0.3742799997091313 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4369981942648203 0.1072490713289485 0.3733463630996178 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5488507038758211 0.9971000958762164 0.3716031296930041 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4410881404850678 0.5534585811955174 0.4361330020163282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3242161057895660 0.5544697373064323 0.3715147768709535 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4373759373991427 0.4344950172028642 0.3706829900168928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5540878218195604 0.3300383631860592 0.3738793317255443 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4372050842020461 0.8848438852352494 0.4337834546079327 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3277607722706866 0.8822900101551527 0.3721833305707138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4335383584397114 0.7682158986827078 0.3720846175229465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5526286082241152 0.6650373244133470 0.3709350569240639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 135 H 0.7749472046340604 0.0998588117716289 0.3703499665892403 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8843461421228521 0.9928389968646374 0.3711010202586246 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7690908977820823 0.5506737390678181 0.4358548324170959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6569295634418757 0.5533710810632321 0.3732060894177243 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7734721245253494 0.4347660218211335 0.3708112127697633 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8856859250828677 0.3343539052843066 0.3708750659158704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7691399317358439 0.8825930268014862 0.4348003352926300 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6539699184288897 0.8782264986233542 0.3741164145950061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7750092347240608 0.7752683855103757 0.3714990492497449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 145 H 0.5580776464759721 0.3406729318557862 0.5646621727121303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.4476462586590804 0.3409119691004566 0.6283562584701797 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.5648600652941134 0.2196461963436474 0.6264059523312413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.6813990756415209 0.1268559414294465 0.6274168747504085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.5641020160222631 0.6698166033385382 0.5644985247668938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.4474868945163090 0.6698954141470210 0.6261290168127571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.5657258036272100 0.5596317397192386 0.6269224211643621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.6778195764393374 0.4558760442991802 0.6262872178451141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.5604391519565791 0.0049703193212002 0.5656858125581372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.4430318816468777 0.0066849877965853 0.6262675801469039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.5635479401655974 0.8867968288584868 0.6280949838681009 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.6701236762727778 0.7813038831762921 0.6292490588074117 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.9017843711061261 0.3450740406592386 0.5665248990013635 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.7846356964460925 0.3426980261472764 0.6283375692163211 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.8902136121447305 0.2262052657542720 0.6269408046872482 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.0120743939647620 0.1181248754303131 0.6276606882285890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.8955269549681570 0.6672332887579637 0.5648922837848780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.7749922932792882 0.6656595035259957 0.6258056497471515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.8896395078293479 0.5578355645214186 0.6295446741897998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.0088693510914361 0.4519427023146565 0.6260575815153997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.8994528777212084 0.0110765360938119 0.5667279262285535 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.7866176750435100 0.0123311604206294 0.6273267374522962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.8976008300314438 0.8966424555790700 0.6261845239291738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.0094765328795759 0.7830162863134214 0.6273784953861927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.2361281264233662 0.3440974665533527 0.5650053289173820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.1197240199272402 0.3422285114461111 0.6258620789033347 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.2275071645746323 0.2230863896893093 0.6275559238931371 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.3404799447696111 0.1257291399829996 0.6289366223813324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.2221421811841880 0.6658488256933047 0.5628563526766264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.1089166924941098 0.6707360431844285 0.6269850449408334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.2368280643260964 0.5644301807694108 0.6272511198422941 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.3431925650230908 0.4549843796461894 0.6272552296483902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.2295959038089694 0.0105014949706196 0.5630579377951005 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.1164072068444969 0.0056428617805502 0.6288716276627977 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.2273296338329620 0.8945825833799393 0.6292938522533880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.3440758036915578 0.7912133838702802 0.6257153990773756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9957743254218991 0.9899940414566979 0.4604894861911492 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2135834073607562 0.1053143059583993 0.4632357614733390 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9927429237200565 0.3346133068244104 0.4631272810085063 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2192459551745971 0.4429957962951411 0.4611080534024498 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9966743411905388 0.6646891896403508 0.4623296517743840 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2187803912762550 0.7778205932377117 0.4624122953537980 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3229467332163440 0.9932648006665986 0.4611879237700741 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5510461994970893 0.1121433773173284 0.4603232342499009 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3277936470232995 0.3233979863474779 0.4598324997174812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5508726821473063 0.4374660323367788 0.4598029093772961 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3302969245836920 0.6646415448038620 0.4632412258871807 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5498989670874493 0.7782038472772739 0.4622869341813116 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6561499781789895 0.9899136189792445 0.4613693330745560 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8805156967286957 0.1003511523701464 0.4615463814981656 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6530668181010982 0.3239175626131060 0.4600862335045713 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8749044698290183 0.4342890801469372 0.4612296107422993 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6671400334608475 0.6671064343909183 0.4629411077904159 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8781262167400355 0.7663460325531068 0.4629486595203595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.4482719559316365 0.1209074107384047 0.5393621431690960 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.6778927548018823 0.2276795826300289 0.5383474780060150 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.4428676789301955 0.4435502570936625 0.5385578005483421 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.6729881608802658 0.5666546865007649 0.5400655537341288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.4498033582031307 0.7791733384137793 0.5398373272711288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.6719450960513794 0.8904794472851458 0.5380077092928941 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.7762173616075309 0.1113315256914758 0.5377153359915213 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.9994861556397391 0.2209378444569157 0.5385189729414273 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.7884618723012556 0.4488424856106273 0.5376830600513898 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.0084867806458247 0.5571945317251285 0.5365617325313469 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.7865217725515072 0.7843372504703121 0.5365105877051509 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.0025168531568020 0.8978306678913816 0.5375969991954885 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.1186287789104492 0.1098768901330133 0.5385635495355057 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.3442393488285758 0.2332480903315431 0.5384304478307186 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.1163987408554273 0.4473073098716402 0.5380952285722786 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.3481478534318413 0.5675218087890300 0.5395915411750497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.1191226559992081 0.7823560893009724 0.5364470920462344 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.3487332628988676 0.9003703697545918 0.5393344698294582 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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