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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 0.9940151789400287 0.9948267601493751 0.4035989008848956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1108208668233914 0.2188171228468335 0.4045853746263933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2222738163600929 0.1113418143181545 0.4031629309797603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0013616633821452 0.3350327963916624 0.4033710848786780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1063364017658585 0.5518991074332021 0.4033555660151307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2176457972652073 0.4419200557354664 0.4036302050074634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0008202365269879 0.6558771380429947 0.4037792321988086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1145236054588471 0.8849796348532271 0.4045881698534859 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2290736867456548 0.7805874636052046 0.4042166786278751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3304851112373152 0.9943031567598406 0.4054969743984291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4494726455972851 0.2239736444175499 0.4017368508555418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5557199049736868 0.1108703106546176 0.4038930373349253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3281072595995392 0.3281802233971193 0.4058392275251752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4394401231473525 0.5476453827230501 0.4021344919427877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5531781411477102 0.4427501529430878 0.4048634671241118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3318950665353315 0.6590731216680114 0.4044297809137896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4508400395866893 0.8865049248326857 0.4029020118989031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5572355247353179 0.7696288595600268 0.4063632227112152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6700380075985067 0.0031597800713844 0.4037509307364133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7768840883317933 0.2154306895909910 0.4036859487369597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8932292738126745 0.1043117056300193 0.4029364279376977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6692986545609190 0.3361765747510602 0.4048607471326393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7799815680276474 0.5524652049357314 0.4035273585679442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8817436948492288 0.4345293240409185 0.4034505039813244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6737601860430216 0.6683103465618293 0.4067982489945463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7792635030598807 0.8882930000977977 0.4031286503637251 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8886854574357403 0.7701564164279180 0.4034027049646893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.3322659699887019 0.7757159143371132 0.5960189961130689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.4477198679015731 0.0099803108908192 0.5948450934045014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.5590694645206454 0.8904967687401238 0.5969412507163584 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.3357306444770055 0.1214017483966551 0.5947216536840118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.4505449036348703 0.3428367928731247 0.5968883211491005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.5598450346904954 0.2308367377972468 0.5933044158278526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.3277447418328692 0.4441189112888345 0.5958498710207440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.4449744857557640 0.6643905522599605 0.5955104560640275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.5536340034423175 0.5645520483033893 0.5936225772240554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.6688413618768567 0.7874048025848061 0.5941084187818749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.7798193256106302 0.0008705700859419 0.5955279696368274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.8840401561567345 0.8884029331028763 0.5955511031300861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.6658130962716595 0.1191537886564852 0.5956855850232617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.7806735007442616 0.3328071597744747 0.5970912929123272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.8890477290738088 0.2278405954859949 0.5955068234511868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.6715204340556515 0.4490372135240728 0.5932451331478668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.7812387134494514 0.6761443739015057 0.5953192733028385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.8924163194543198 0.5635322413638364 0.5964633032293755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.9990398595566650 0.7876806934823307 0.5945620385025159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.1095216638319609 0.0063562295908302 0.5977677424744927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.2305698622272570 0.8988469940280509 0.5946612055161328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.9965121899996855 0.1176809311508672 0.5945756713844426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.1093872426939033 0.3328797409717563 0.5983234421410417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.2191990175646728 0.2196365839250219 0.5967021720151351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.0005768922930368 0.4479579914804462 0.5968123445915893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.1153948623254452 0.6749948337096783 0.5955950228782148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.2196849579756080 0.5522907688489285 0.5939631721891884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9949215625484586 0.2132596001520027 0.3913470613397488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1079704026891607 0.1114730352581348 0.3932475339492945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2206532689401171 0.9934915220211551 0.3915373962903806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9977315113251942 0.5581359515170418 0.3920923117980113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1141972765248096 0.4357320592107143 0.3940171851297204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2273262331715503 0.3267264296619575 0.3936308300212054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0027389329854353 0.8834553772640645 0.3928036994118057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1177972961040772 0.7800445157140977 0.3940289134552968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2225836291463778 0.6614713665702620 0.3932953298875665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3368369264610283 0.2205980051977673 0.3943289320815394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4508297520604787 0.1090901263545750 0.3915490501111771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5572975449705192 0.9900646687854181 0.3944501933059349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3327230461074718 0.5559169211911319 0.3909219808652804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4457043819526619 0.4396884601794450 0.3943905307615138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5590263059377483 0.3271620546809562 0.3924746274440040 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3364881203307402 0.8810224797279989 0.3942982392903876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4426158853929207 0.7702471081202417 0.3942212597601348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5551560528483798 0.6567360926900304 0.3919389600611473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6669590051666967 0.2162752447266028 0.3919978319471237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7741058725396123 0.1004162472032190 0.3912554547960229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8952896641693088 0.9989530872772761 0.3922898953584242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6632600937284138 0.5520545253717779 0.3935616892303695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7798132383496286 0.4419026983569442 0.3907225824440649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8884977893267603 0.3318684738886870 0.3911065282986669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6644453581014647 0.8830307733220242 0.3920626714808090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7762421299759303 0.7716092148661857 0.3929137475779371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8886575222225765 0.6630005122831388 0.3912478553642995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.3290293725633147 0.0004227167778340 0.6057478168457151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.4443207750122777 0.8950137935274806 0.6055439642555477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.5572080409583365 0.7845675742407865 0.6078293410726020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.3294907508827852 0.3382553322761433 0.6070530184558638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.4501840019060766 0.2313231737893764 0.6091013943499316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.5586064041275116 0.1225473049678536 0.6059386347074965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.3367848244253349 0.6694778862117799 0.6072906724600671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.4438580633404067 0.5614953795373612 0.6078298423609244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.5528369867653780 0.4527148432342228 0.6081160126090229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.6561383057739636 0.9973093417512280 0.6080495308097149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.7789595378862810 0.8853342946373746 0.6060696064433126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.8941662755973876 0.7862203662157959 0.6075439521626175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.6630227413611050 0.3399885113525507 0.6085472342074096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.7771679417615147 0.2256847242030056 0.6067158077694262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.8878681144453575 0.1203050695315748 0.6088386187024151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.6676514109949944 0.6689641987265715 0.6060176764065739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.7744504703696882 0.5554567863125323 0.6059896446685857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.8909850073140880 0.4483178942667675 0.6059540248543209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.9956679759518182 0.9996401500399874 0.6056724106044722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.1176389151286257 0.8986877987913944 0.6088683867701951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.2283119193060089 0.7841287607140812 0.6066467939590403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.0000166656493311 0.3417245837634655 0.6078057527891960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.1096063641833106 0.2245574006217326 0.6075631232601069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.2208758946626132 0.1178371821366112 0.6088432462565679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.0013104042332391 0.6702354330179663 0.6061391520992114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.1117836446457527 0.5561345442559378 0.6058975179367385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.2248173718735688 0.4483025031365197 0.6089250037777505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1090437794785191 0.2131905867746096 0.4324395144877707 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9978393957019928 0.2242132337067341 0.3715421675630290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1122643858406502 0.1067021282998662 0.3718797934499814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2267311445406639 0.0057916229987560 0.3689002192523813 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1135702159567360 0.5541984252711599 0.4324953142325648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9967509202922932 0.5473356684696263 0.3686150296657872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1077809052792097 0.4335971736620947 0.3713510828714138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2273215069936876 0.3358357703382912 0.3692168369935183 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1066090315485208 0.8789235460121335 0.4349449386956465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9954876774426917 0.8829588268700181 0.3706999624814034 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1120734311326011 0.7759885069936265 0.3709323394849803 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2266694222166094 0.6670827001445379 0.3717950382691219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4463274065276320 0.2253510887090706 0.4328731306525493 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3275894920035768 0.2222651817880449 0.3709470412704753 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4481862788354721 0.1080725139001083 0.3689605300934001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5592049849551354 0.0055759106117263 0.3700611155230414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4446516071000088 0.5567618783217848 0.4333846555309918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3340972694150407 0.5491765072336265 0.3700529229906369 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4493271162043715 0.4338304732994523 0.3711247413278778 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5513837970104716 0.3277700728479450 0.3702913220640135 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4413445470656789 0.8826763974002064 0.4348940214509697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3263263056278480 0.8861698971143085 0.3701841629195731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4455694869131674 0.7671045300743212 0.3713536801138683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5549761608814151 0.6672612243948700 0.3693530131045534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7809431285987387 0.2180677937665783 0.4319957468116284 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6636609360467925 0.2154988291919061 0.3687562615689675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7804638409553182 0.1101283421958021 0.3696753620955209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8969265447894084 0.0042496510010361 0.3689194576483443 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7734441687891196 0.5524966382419548 0.4333759160866092 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6630250312258293 0.5467032898230553 0.3705014420269589 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7762862363605741 0.4306696283560669 0.3712017666891380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8901332015705136 0.3293051739585564 0.3700492433238418 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7694303981475256 0.8779702469851292 0.4331260066966534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6651661509161459 0.8817191133443439 0.3703536212308229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7844913033979827 0.7707343891294088 0.3692697782203147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8971156566630301 0.6670012952718708 0.3710848768835145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.4424071170081494 0.9993670213290656 0.5658592927469571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.3292381445671849 0.0090648144429699 0.6305503197993774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.4387770648839869 0.8856326778821412 0.6310209937017683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.5569070446059599 0.7864162127850841 0.6313538634024378 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.4358854470396165 0.3331841492014894 0.5680427918263961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.3271672017320681 0.3324903045477058 0.6280861026473227 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.4512670476477370 0.2284336512626499 0.6279053338294619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.5514545983046566 0.1117266125534999 0.6308237506616337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.4422943544305290 0.6681941189261674 0.5661206100378255 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.3364372436184061 0.6738412273971947 0.6304448876736175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.4370023500325096 0.5504322067271221 0.6277556153002073 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.5618813348215483 0.4535222706735782 0.6301468281056319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.7763318015338561 0.0079192004299683 0.5663006574302345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.6604350108081846 0.9967704035682500 0.6277702432145930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.7751838313724790 0.8905483925804089 0.6300524990761351 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.8906868530727944 0.7839455647909572 0.6279147414622538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.7796925064703857 0.3308031532820298 0.5655341691955337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.6599065413206348 0.3344241562705892 0.6308489402239900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.7772409027592183 0.2270413026201094 0.6297303714059374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.8884227918208554 0.1143686705460093 0.6306721172276533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.7785256770629230 0.6753237756506595 0.5679054340624330 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.6611246182303755 0.6760256830587222 0.6289832791020226 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.7811910057452681 0.5541914208912064 0.6283064877431979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.8920144103814484 0.4480463026837827 0.6280499252256869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.1091326175182399 0.9986773404308895 0.5685366804759182 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.9948819645552650 0.9983247248795342 0.6294584723451594 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.1184522001355780 0.8957510243898461 0.6293454226681904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.2238369255476599 0.7871832952389312 0.6306897492649409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.1070097668518676 0.3321055896255129 0.5656919723817678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.9960288295904127 0.3434651660722215 0.6287403578632436 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.1135981282020373 0.2237701129575886 0.6300930510063116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.2243929798525160 0.1236598934212279 0.6291695662086095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.1040418720523579 0.6665583989920043 0.5659631298827145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.9957270293395466 0.6759370641987250 0.6302113154416010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.1070556291811784 0.5602021581013560 0.6297094899826079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.2209231035006088 0.4448392147938634 0.6307990981361903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0066209623926904 0.9981070869171071 0.4580978318431482 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2188610809231155 0.1064370556458773 0.4616473831268931 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9941211299396348 0.3267708620233045 0.4616175759184258 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2260330069294739 0.4407673612743582 0.4608802237099139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9970144783347130 0.6612859677417355 0.4607055625899406 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2277466055053678 0.7714896979370844 0.4615765748220232 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3355748870016816 0.9944826607816970 0.4582213876494631 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5496925749157622 0.0999961499382223 0.4577099901557872 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3356867249001942 0.3253959638510870 0.4586172566275045 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5573648691804939 0.4473867157410585 0.4597135434098055 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3356895504865476 0.6621150534974553 0.4594553690056359 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5585018112221171 0.7707794078986662 0.4602143977469098 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6737094669053066 0.0007072922553206 0.4603708647882139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8874436993827177 0.1053051090867135 0.4612769625946395 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6736495992112469 0.3314130483781952 0.4578988760171703 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8984899080993657 0.4474116569080867 0.4600022026232158 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6683348511462096 0.6674544212538140 0.4583038791882229 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8807313903967592 0.7679367342559350 0.4605094613540572 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.3294337414843871 0.7858288979254004 0.5397196481605705 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.5522733143736596 0.8883531207767076 0.5394314939796425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.3363636965761901 0.1213574208762863 0.5419603407241470 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.5487606550662809 0.2201124272947753 0.5404833979094720 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.3346731215449221 0.4551992451997073 0.5395446747754782 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.5508818801900619 0.5546322575346868 0.5408389176413656 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.6671935448097737 0.7766001832612768 0.5415958294823069 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.8825270235792371 0.8920469116168974 0.5418672984836733 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.6586251021838951 0.1106325714690995 0.5414091737251961 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.8901321281272996 0.2264665252230483 0.5391251014959048 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.6659342242865353 0.4415612698294413 0.5406010981702720 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.8849712189524759 0.5613918390512583 0.5397685982572007 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.9904774281850630 0.7751044218883628 0.5400623354668451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.2258951123480145 0.8922221643354512 0.5401395828739192 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.0017390962353835 0.1170191624241316 0.5401546803603031 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.2198879436941638 0.2262197166248337 0.5410368265614912 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.9918722619332017 0.4417329290930074 0.5384718146276264 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.2293569376293155 0.5664129604539659 0.5383376267941730 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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