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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 0.0061848413756008 0.9991114094112594 0.4030200450345295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1220320129143816 0.2293306333527844 0.4021290149646575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2245837727531675 0.1174056286722885 0.4025033333564239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0084895912742608 0.3332082025268175 0.4034467397884996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1108336440331530 0.5541891126402095 0.4040490639145717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2215459895232800 0.4462921043049489 0.4036357718086183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9999224603498000 0.6613157910832882 0.4045232955194258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1181152264332985 0.8857163727669306 0.4042693972823878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2316770735202163 0.7792789849565058 0.4061256944249830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3376024513376708 0.0050838820260368 0.4024209364967198 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4509250911208131 0.2187611590401057 0.4027879968257445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5526590168288286 0.1093278080492088 0.4035313440568797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3319472681464734 0.3301961849305013 0.4053815552692264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4551532722343558 0.5603479584680484 0.4034896209982145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5593150886778530 0.4492241970633281 0.4047362819825379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3371651219125455 0.6745310374991978 0.4029809129347421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4413610847968570 0.8876070758503012 0.4010878905077670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5615654491624252 0.7736504767095176 0.4045102013615945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6729206503706751 0.9990642510193409 0.4053228479220425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7789334838363797 0.2161649008554855 0.4028304997195534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8881144282764318 0.1092280320928976 0.4042975746422266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6750452524287863 0.3358367877486396 0.4040463432333886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7867444890850546 0.5603535680051519 0.4021601613185148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8853805281341700 0.4382388576819565 0.4039690006014216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6631581214088161 0.6656457320313858 0.4027013428416975 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7835408736299662 0.8828461503910546 0.4035292152820986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8931746935127827 0.7732532059586537 0.4026129329081493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.3270678206824176 0.9943133995688225 0.5954727926805343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.4459513776054519 0.2238262107503795 0.5992326245924058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.5545308096420950 0.1110482623018760 0.5960856960830149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.3276934423883230 0.3395549067832732 0.5942271645976491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.4377510941874151 0.5515476021970738 0.5985592913023737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.5496420026116907 0.4473206394875279 0.5969188797941767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.3363889827674210 0.6669275823324901 0.5944708483389587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.4469851841729751 0.8897982739129723 0.5966652923426203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.5544901645632452 0.7723093533858219 0.5952028451940081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.6562232664478239 0.9942271908553516 0.5960241269480732 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.7734607351323672 0.2176671267667113 0.5964978109348634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.8872173110097259 0.1083194083306076 0.5961191844079076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.6648130680158314 0.3382473304425196 0.5942947922636478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.7819092348350041 0.5576152716910153 0.5989959074626691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.8794529751750473 0.4377502391044025 0.5946249494961103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.6644102008470493 0.6646965427142375 0.5952698016330527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.7768592432997287 0.8875051349214508 0.5955117464697746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.8849082354747718 0.7723169699908409 0.5942103996688542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.9993783141792953 0.9964879775471257 0.5967472868748936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.1150043308502301 0.2263243113653868 0.5965609283238803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.2163939290682205 0.1124500280327872 0.5938365418760501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.9987210362611729 0.3345324883489429 0.5962543763995027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.1071846978822623 0.5602408344986776 0.5975351729481745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.2162877152369199 0.4482452491017884 0.5962812826562849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.9903825224949206 0.6637250114814193 0.5964927828073864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.1087925926544507 0.8866575157704781 0.5974458500084303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.2212000881681834 0.7759712934863817 0.5956515215661242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0020945979785704 0.2280443647919842 0.3922350111671128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1076288732897444 0.1065289071913751 0.3930002831535161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2262279790519384 0.0067435204529574 0.3932719172177871 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9994932186558787 0.5535610325787549 0.3908621391009000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1142639907122710 0.4502199958865786 0.3918497286538792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2304957461792941 0.3384009814782034 0.3931005520711436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0014203583939586 0.8899228375851183 0.3938038411719710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1222162013347482 0.7835661650171662 0.3927030947766088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2275487802315234 0.6630542836275622 0.3927540717740204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3335576882840912 0.2252832215372942 0.3910817876406604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4462578928988948 0.1117988349308631 0.3915735861858469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5626759532105595 0.0029290556049278 0.3937859850119072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3362185999841308 0.5508696927174492 0.3905904382163207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4496292647962268 0.4481722716008924 0.3921397039198373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5520536071562355 0.3281978403647541 0.3928883178486530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3384031455331931 0.8884619991427500 0.3914268546345240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4398724762664868 0.7725702684854652 0.3939643280237289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5639018657209163 0.6739858077147484 0.3914408221362417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6670126197614162 0.2164454382879264 0.3938771473854043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7835210240761965 0.1130585661646385 0.3939115396946158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8981135928067353 0.0034443570446246 0.3913011903629074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6721401650863715 0.5619877629685596 0.3922760875330736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7795212810634252 0.4498081580737768 0.3936919999532453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8893580368100041 0.3309351035764971 0.3918343799919996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6719203733740143 0.8954658383282366 0.3926568770323245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7783299340092681 0.7792163599735279 0.3921448995327292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8959164155933056 0.6681720499706669 0.3904581331773575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.3249287386645473 0.2188219771324806 0.6072992530783058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.4436521346521426 0.1080481947272583 0.6090112874094984 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.5584265420726106 0.0018961702177564 0.6080195072538863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.3336615127600767 0.5568438915324254 0.6065280790625384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.4439792759310494 0.4448121675218588 0.6086793057005084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.5565040157115082 0.3385375380246092 0.6098288826360565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.3288786468913456 0.8869430000153390 0.6089245884644778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.4353170425434368 0.7716784196328724 0.6073040601681615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.5494060587942539 0.6677082325573582 0.6095531311931210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.6563213376083339 0.2179796943642411 0.6097402455180978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.7776475475031959 0.1057218199881863 0.6061033128951655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.8846310764338373 0.9983785158683280 0.6090657316992549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.6664637872156610 0.5560570621617419 0.6098515854329640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.7794469324280844 0.4420183133191788 0.6074090268248781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.8870695456420078 0.3308566514623784 0.6084489009039807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.6621710702483986 0.8890851921959430 0.6062066751961281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.7825064498657132 0.7821950818805287 0.6093905359182019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.8788969475730073 0.6620942944810305 0.6079309741878172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.9925343871060210 0.2158694883853149 0.6074454578333170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.1022929772377103 0.1083915957073207 0.6096430698702817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.2160807711145986 0.9962770053753887 0.6098478323185236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.9985977808975753 0.5540665435014488 0.6098626192148016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.1128784917124189 0.4429836609184654 0.6075391250879252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.2161407741622528 0.3311117286805195 0.6079631446784688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.9959483069476983 0.8935362628797638 0.6087679995784523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.1094445335650686 0.7752912535580845 0.6075970690770095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.2236701002293006 0.6667106708366388 0.6063145833276343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1176178787395099 0.2298262174754883 0.4308799288722813 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0029768860706636 0.2254516640813347 0.3689940580967383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1100111864307165 0.1015007825850631 0.3686782737312466 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2242901334513883 0.0001205045514530 0.3708608600842476 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1118467936290192 0.5617973828841655 0.4333997977585750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9959107041542214 0.5580286203706996 0.3707937126016503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1190289464590155 0.4466999803495772 0.3698727967911771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2220170505466342 0.3349217084182138 0.3694911352723333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1187572578892428 0.8881601748394219 0.4320975555637789 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9963224822375571 0.8832089220401741 0.3697478285196692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1139214967094681 0.7771974271408222 0.3716166574396160 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2275368501629983 0.6674697102971241 0.3705954956250623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4488902810046761 0.2276599572854004 0.4326400838354583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3296804805298530 0.2170039925061631 0.3701390542775282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4454979804265363 0.1061854946495159 0.3683846883561510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5675697219290196 0.0038598638608597 0.3703190876433400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4492411303256407 0.5596038691673944 0.4313754942428294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3389528533875447 0.5563013076630767 0.3707446605009569 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4453404052581814 0.4365696516475571 0.3689790416410130 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5689461257276521 0.3433050068872054 0.3679438209994969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4394665477977068 0.8846643889067254 0.4323729308553552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3370307022732345 0.8929231059027041 0.3678782159691146 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4435892930785463 0.7742283721011918 0.3699133255875414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5598008440723699 0.6768193790217794 0.3715659962311355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7802019290736989 0.2167977419389901 0.4345791249374839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6653409462429981 0.2236153713497247 0.3715623916039942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7834788137017578 0.1123384111723071 0.3690447240907917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8911133931932488 0.0033397810233957 0.3678800484704554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7843635176260333 0.5566749888817401 0.4307540709654460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6613557430257511 0.5510478410998726 0.3698118955926086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7850336000681899 0.4393661405674878 0.3712346564345305 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8930447756360740 0.3431315900614835 0.3707474547913663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7828372626695852 0.8944146969831737 0.4313423377049013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6712524342939085 0.8917883324788834 0.3692411857221356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7738682250049665 0.7718091448911852 0.3703533783807778 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8981129007592641 0.6690711583213101 0.3712673085399196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.4368540603129997 0.2225540477616705 0.5690507584024894 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.3197573758971703 0.2153321872040198 0.6297507028557492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.4461265581135433 0.1056294209706440 0.6285284559183058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.5512154222235249 0.0045351155117673 0.6302373542335763 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.4421002463377481 0.5602988441803675 0.5686629145215899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.3286116949407654 0.5523067830238406 0.6298102868745969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.4369650640426397 0.4375942924531425 0.6304726451776905 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.5562210768949474 0.3344376344756968 0.6284991158130232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.4391423430480413 0.8920974262559921 0.5683471107911682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.3346766335706218 0.8930343069598868 0.6287461803483234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.4467361749158700 0.7720080343059524 0.6312702740892006 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.5635092444798649 0.6730997821084150 0.6319071099663961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.7748756744045407 0.2272014102594344 0.5673605738136888 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.6553482029188722 0.2174799389641073 0.6312022273336534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.7823520432444732 0.1100606337992824 0.6290041370747055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.8915831730586561 0.9957206567988919 0.6292394445945300 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.7758773054469550 0.5618008234431674 0.5685830793254905 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.6560336844076209 0.5498140259304620 0.6294483644255208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.7748180489758649 0.4452446060114094 0.6296800115812197 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.8888054856599572 0.3293751380058363 0.6293987892261156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.7733152702712803 0.8939843015590849 0.5673949160961075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.6572994571879255 0.8840430172825008 0.6307931436632852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.7674608401789405 0.7678807378716697 0.6292195566665297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.8874693071045154 0.6745650914894614 0.6305985715582333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.1120203603889824 0.2212349444279018 0.5681365197342687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.9931392652096951 0.2176359421468323 0.6292397469494111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.1021671478069590 0.1004691870195499 0.6310060355380310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.2288843071493980 0.0075555560965861 0.6307263404571988 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.1066799556051318 0.5604539461447496 0.5689554237393262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.9875312164199936 0.5508257993314019 0.6292752911006515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.1148423526806041 0.4458179969746179 0.6309605056472941 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.2303993780848967 0.3402000713985842 0.6287522467366072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.1047357033004423 0.8895959383564164 0.5680070793827181 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.9954708171795520 0.8832845174269793 0.6295250283843419 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.1118503807245674 0.7728707495588013 0.6282577025024400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.2230125247673699 0.6655547135770060 0.6307571627849786 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9979212712948741 0.0024920181678017 0.4571188125014988 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2183131349933720 0.1083689065940537 0.4602133691819337 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9976733330744311 0.3289987495610265 0.4610204185039219 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2278325246764703 0.4461332914057590 0.4597384649724207 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0059627857451876 0.6643342327703922 0.4573973537510858 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2202480174422418 0.7742503882295450 0.4585908188630546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3408565937615886 0.0020418881403769 0.4590619237079802 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5580537158225970 0.1067652918167265 0.4608460418242309 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3309925056743833 0.3348543943191508 0.4582436494971535 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5595860916875864 0.4455597070601629 0.4575759965925421 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3428894199406897 0.6725275190889505 0.4605804965583749 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5657917968007891 0.7813683755831239 0.4589980236974887 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6676751878953859 0.9968040626457589 0.4593750119991205 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8956033516147895 0.1184221149847314 0.4607312006164292 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6698765336184881 0.3342157621028853 0.4571896370148864 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8918328509251279 0.4503963304808831 0.4600686060919962 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6671633909570811 0.6730286857290202 0.4580757517878691 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8926096303045468 0.7839664399667823 0.4591627228482854 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.3261940276705170 0.9997695418856296 0.5408466361081461 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.5575396461438545 0.1109713176294227 0.5399078466942061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.3248545845792596 0.3297025493161874 0.5422748691551713 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.5487636907990544 0.4431473851533798 0.5415228246984310 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.3274145732802833 0.6674429148525812 0.5396660748906964 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.5532531944330447 0.7765449584008493 0.5422697575568316 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.6695743341084277 0.0046836575070573 0.5393570605994666 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.8840532059663287 0.1164527484597251 0.5412339422069927 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.6620559367965567 0.3380790641739130 0.5410578408660682 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.8890368091224043 0.4383091267867267 0.5393828263137458 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.6686026518394450 0.6653463181605299 0.5418344260353730 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.8878207468281507 0.7760731409394183 0.5393360452227483 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.9987669445404347 0.9942730020479987 0.5411981507165676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.2201727769206431 0.1156167371214599 0.5407429600034621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.9956251681647144 0.3305149454292021 0.5429576730302774 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.2149712941394262 0.4446114893238668 0.5401424458281310 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.9999762753296297 0.6706596095643368 0.5397072131906623 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.2217825523123504 0.7769823292632975 0.5412983171390711 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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