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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 0.0025021515075095 0.0053313429194567 0.4032253580023241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1145184648597512 0.2148201019584456 0.4036500994671351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2295038910828343 0.1173834256466756 0.4039389690991222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9997994454162800 0.3309390914257805 0.4054046565484824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1163352534678326 0.5525736589522930 0.4009315567675844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2282992295954239 0.4487193381922965 0.4036891629369150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0044536630060973 0.6667071963699311 0.4030562132925567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1165407841378569 0.8921811804056318 0.4042926895379096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2263700825043532 0.7818955531428814 0.4025248759805447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3425479907935849 0.0015359938845944 0.4050964148795836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4380743354169179 0.2150236618380964 0.4041671030644563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5600492752005473 0.1053051132694487 0.4034386861841961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3380822995227473 0.3363971444405560 0.4055855840699915 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4501139642705341 0.5510695215359750 0.4015698836751023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5551522003377628 0.4373363240355275 0.4027695405544701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3357697204484743 0.6601185300831324 0.4047279822703734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4427275945325704 0.8849852612769010 0.4036178601221402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5623199998652807 0.7787814822809352 0.4024737465694290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6630295190032578 0.9948762965425082 0.4020579701224616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7832594133149853 0.2155573991994296 0.4012744592641929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8887516345174337 0.1118786209950035 0.4051654494085961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6635391255367591 0.3276077051776007 0.4025790180932585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7798576596587061 0.5563105615540817 0.4010835535670275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8969644551114822 0.4497767622916335 0.4045650677304832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6635091884032377 0.6600530792080094 0.4026626346870394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7816603506045601 0.8944778510172638 0.4025596322880370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8927463390354972 0.7805965674294360 0.4043960270000975 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6677541151282703 0.7844377699428989 0.5976059643755655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7744565877729751 0.9946091302592770 0.5990954955792697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8817211994884064 0.8897453844333708 0.5980562267957341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6611599762295638 0.1141803264488089 0.5942611261018977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7718533017377875 0.3381864192820730 0.5960017091381565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8813941569368280 0.2198594452524241 0.5955382444420243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6696751325302974 0.4509766192609724 0.5962702894720916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7732475778804684 0.6621247502727700 0.5967986790463350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8776261630994640 0.5507292604410802 0.5980100239988527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.9965028973945307 0.7779144114554548 0.5966961729182904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1136890592560433 0.0069486567303903 0.5960884107785501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2224487121789859 0.8852417956340621 0.5958340001500279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.9923242858960718 0.1116269549904508 0.5941665690935455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1126406648925230 0.3401554541907820 0.5966066835178211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2192158464293321 0.2235645936317397 0.5967811374849223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.0002496463692149 0.4442563069931522 0.5946258183628091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1097969160733292 0.6687684789431935 0.5981296843145262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2224620686690897 0.5611793046273171 0.5970997208671579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3302402770021742 0.7745671605772605 0.5958384823928512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4380066430205057 0.9937085653988400 0.5971115026447520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5536165930901812 0.8898822209846279 0.5968656260827209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3254024004476700 0.1083176934871931 0.5964211168178658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4449005595380278 0.3292664716995386 0.5973448051829036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5508421127533332 0.2198972007393598 0.5965837242094495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3258102858628130 0.4388901401245515 0.5970013816029891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4365659766297184 0.6675749895497396 0.5995664293885369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5516436163033369 0.5586831995787978 0.5976214391052058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9987751789363200 0.2168476437685509 0.3924213116268077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1144440776164606 0.1093438104483851 0.3931153591884379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2331823273122633 0.0055064996933610 0.3926307275177635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0067514147226401 0.5597101016807955 0.3913991941458561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1170282637612571 0.4454255769281461 0.3903036491842461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2295064926501035 0.3401058345372666 0.3935649651012879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0034648149698619 0.8840005918418307 0.3903209926652134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1193657824857203 0.7833919269162555 0.3918550057996874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2289973724464980 0.6693662870871551 0.3899438619341252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3374863741329657 0.2220400370803413 0.3921056232258232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4389527463615873 0.1048651513689523 0.3902500790239358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5543856593087786 0.9988810830547343 0.3910501136531695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3326300780207339 0.5532318406726257 0.3930370172367395 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4470456720256891 0.4410590842766050 0.3929758611420182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5560018921308617 0.3303970926642354 0.3910638939423675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3344192531942491 0.8861861256411344 0.3899644851092726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4506050279592962 0.7817422553958356 0.3920907947307715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5617127746944425 0.6681806783057085 0.3908092839640178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6660305783074691 0.2181573475818238 0.3896544631168413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7828822612519659 0.1119954371559490 0.3933093526181108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8874142432474312 0.9955540086127982 0.3926627069951785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6692804084355555 0.5480753205638778 0.3932674930348854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7810920813519513 0.4389752469937855 0.3920044868202024 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8949872286437435 0.3358897862293867 0.3904178666341591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6749835817723628 0.8889589500536881 0.3928822210967740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7797558109039187 0.7807702874867015 0.3895764838277679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8853347522214211 0.6627626566078277 0.3913396532192085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6669063087324340 0.9984773019165597 0.6085445079811376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7769944739351483 0.8844168612079132 0.6089213037575797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8851244546150605 0.7736473965832102 0.6097495081887634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6639438009182264 0.3281453642377772 0.6085406254333823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7839547980469612 0.2277182699627087 0.6068722861706760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8923417925940267 0.1148032577427401 0.6094855331007869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6683801726636145 0.6684913502993571 0.6098104849072709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7823247345069447 0.5593607333265597 0.6065811593582526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8873170501918672 0.4388349518431974 0.6071027113012133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.9924950029852150 0.9988713449595661 0.6088298662148093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1020413773907675 0.8869923499050908 0.6066994523269196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2206706673853080 0.7846502971024886 0.6102137944735112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.9886123246568590 0.3280766992163567 0.6104160717874227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1058062817810007 0.2243309573688828 0.6102154164199530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2239993526929122 0.1164002456378877 0.6099142742637611 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.0050500277335112 0.6731705217581542 0.6084914704826224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1074171513256025 0.5565060695201665 0.6070193276652996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2237900145324541 0.4460068017357350 0.6074363698063521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3344916658674826 0.9976824606459449 0.6091859536913722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4382726476752561 0.8864995572245936 0.6092287122851228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5560209290190418 0.7758333079335746 0.6081893324141602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3241821629685917 0.3305645502837251 0.6101233926735298 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4395831209775561 0.2238482469882504 0.6081935589733951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5509647074206755 0.1099856455996578 0.6087330785889070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3269985688184123 0.6676112709107463 0.6074198881024931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4393065986729196 0.5604800732595224 0.6079864378526210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5463163735911688 0.4426709637918391 0.6069886362415802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1141030497618057 0.2179895770975984 0.4316419025659495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9953655167230565 0.2210800790714870 0.3675868492880319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1112123379502582 0.1015216396345267 0.3708404474403272 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2260866535470228 0.9966245965105324 0.3711136913206420 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1148477420750231 0.5523070028939041 0.4318673510586150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.0013905643144744 0.5620260291707563 0.3704545632141117 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1110651805814353 0.4458173519038353 0.3697426771461235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2363330064197507 0.3426187605894901 0.3675629190054742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1212462110158764 0.8917907536318438 0.4321880837960190 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9992663065314545 0.8834623204635735 0.3710456091394045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1160050604807231 0.7737931023258202 0.3709678316618110 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2249849084979569 0.6647699290726242 0.3708603633803421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4513733591859206 0.2217796750233572 0.4310308597612266 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3365273702132517 0.2200425944880059 0.3710720736201183 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4557398635126166 0.1131575359847377 0.3685685671294670 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5571713584523655 0.9961424425352334 0.3688728603007824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4418828756022885 0.5533501033932877 0.4336302945434247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3351631207117136 0.5552974530351048 0.3683676829094037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4404989554368225 0.4363918081049744 0.3709974332758141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5562009278320642 0.3339444493484950 0.3686353368868639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4498437881546239 0.8843456151690375 0.4330197924268648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3356154210304891 0.8944425345152381 0.3682806913347257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4454584786618966 0.7799398267528066 0.3700415666666858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5576001177074195 0.6715311364087017 0.3697559762112748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7793219599546893 0.2275553234490309 0.4332170365726523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6576795259928906 0.2147485608739235 0.3686460715900507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7733389974984178 0.1041439147291220 0.3680052914222994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.9037898040420899 0.0087397595494969 0.3688174638620780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7753206283355148 0.5521254327231465 0.4304388224976217 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6698199252052944 0.5548489335873295 0.3710573784750303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7761810611245138 0.4358237034075065 0.3699114909986212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.9035598500969033 0.3420990792603723 0.3684708950912374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7822921826376903 0.8840469088724788 0.4320974298636916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6699092627197228 0.8887929436044553 0.3709775660914550 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7804401684225775 0.7742265525776466 0.3708509124513252 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8921307462611441 0.6712869297030796 0.3696735121268987 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7742785228431620 0.0035633448386805 0.5682261279598119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6648210286719490 0.9978838140385802 0.6299759018216762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7719162965415436 0.8814895333149457 0.6288892999124966 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8911248179114586 0.7785416820826941 0.6308250161248058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7802736216698535 0.3348933741689352 0.5669324825542202 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6553768778341793 0.3340794079825673 0.6289546113415286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7766658319748393 0.2173996116857360 0.6290669831129119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8860828458549325 0.1093714605391956 0.6287131699602131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7751376399639438 0.6627974104497411 0.5667677058209195 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6563607592749364 0.6630822450127147 0.6297401515545873 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7754084212320033 0.5543630276186268 0.6325011344591038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8871829995878242 0.4464444163603638 0.6297043182905678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1090361318402003 0.0004924495174858 0.5670057219323551 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.9942321966151968 0.9954447060860367 0.6297205554101641 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1052720758334871 0.8847517580947830 0.6320985272214584 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2294579517821481 0.7876525545341185 0.6303881318519067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1040593475114013 0.3278511336372155 0.5681816801174163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.9879077602238866 0.3335995996265992 0.6294948824357846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1132925806782025 0.2255544180239210 0.6296200091095381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2221445374109378 0.1210000726178209 0.6305232299743335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1097127777690350 0.6706092534865756 0.5696575915325210 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9899508548263058 0.6663594060820851 0.6323767365935020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1015722585346013 0.5456854682912557 0.6320932167276340 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2222614881296076 0.4412201416646140 0.6298982960903019 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4423331976685845 0.9939413151076812 0.5689584248065609 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3298083100317991 0.9958355687515826 0.6295182496674772 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4433205849234713 0.8820744029727338 0.6317031654480304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5623638241646213 0.7841732945540038 0.6291946536935279 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4463026390409126 0.3382258253241434 0.5684229396227169 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3297121447630972 0.3279699108393626 0.6319810079893486 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4384192287425056 0.2146939058232336 0.6321502135722581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5537810935776208 0.1189382991960000 0.6297943521329233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4454792061434109 0.6690414754752636 0.5660046436037214 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3223680142010177 0.6606736835924292 0.6294663667073495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4402133260207522 0.5590574208397894 0.6305786853972968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5576040456439588 0.4502643529622177 0.6303217804197040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0072087937177576 0.0008442139351806 0.4602188399747422 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2250343506575661 0.1078848821157377 0.4581302543361472 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0044885816049343 0.3337204155191982 0.4586676251555404 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2264525594230457 0.4485035696408544 0.4605514712202605 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9998783296018043 0.6599050688427788 0.4570771148595879 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2202904845385207 0.7716618512442457 0.4602050621729072 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3339321160107838 0.9988627631343606 0.4606663693037830 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5555349136755259 0.1147039384449824 0.4602728910325182 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3355763397974809 0.3258142924400967 0.4578629715331669 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5609831751811594 0.4457212293809806 0.4589479847635603 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3304347838782193 0.6663910643910901 0.4573100161237045 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5603585341390861 0.7724447707056592 0.4591139373487391 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6669605375891561 0.0038925133669317 0.4571704161509914 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8983951953988778 0.1149172320606569 0.4601502372523201 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6725228937538350 0.3363987002581076 0.4578228665609498 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8945722352050781 0.4459435559481339 0.4595186664298053 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6712178778909061 0.6672743665284622 0.4600430662576519 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8999757556349908 0.7827569000496097 0.4585562182566369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6722345824248275 0.7835525258127777 0.5430982813181745 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8819125472429261 0.8842737960154647 0.5419654452577304 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6696164824344383 0.1113380264101408 0.5400343727369042 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8873705044167812 0.2274034221986267 0.5416698352868045 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6671373897257706 0.4506822815692612 0.5431877845402659 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8826778995590210 0.5552211024990242 0.5431486424864326 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.0024131113289614 0.7847261320705400 0.5426762522395907 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2199671867670588 0.8871337889991804 0.5404637877017716 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.0051620077119214 0.1184806246585435 0.5402264438968323 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2139451548066334 0.2230403771872765 0.5402340389434482 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.9965646009879043 0.4491329141604085 0.5398910038030058 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2173439882661478 0.5524750123621928 0.5400909537249600 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3355984017668605 0.7776723379988876 0.5412142336936918 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5474491662809735 0.8833330767759218 0.5419133385405501 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3318882760696582 0.1178873568273679 0.5415638394059565 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5531833260329038 0.2253304007649759 0.5413584257978401 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3245486012104856 0.4427398433724358 0.5410280251483772 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5550960295646327 0.5533118009605709 0.5432251807098608 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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