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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 0.9969967150404434 0.9974253206332279 0.4028735385225184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1061153294162677 0.2171349353308982 0.4009144688469382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2230449322455951 0.1088433398996703 0.4017811436432485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9934740581077518 0.3227786047756305 0.4038078394339156 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1069791238877868 0.5459433613510892 0.4007413406111781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2148997455385460 0.4345604622064311 0.4030175048232663 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9929022995310340 0.6552170906024505 0.4037846574280030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1027887719090449 0.8804188677365173 0.4017117442108349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2230073036894663 0.7773528096341159 0.4019569282581518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3288840963805976 0.9883526694402641 0.4036342169634124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4434828657697779 0.2093535751784149 0.4012143433160073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5449359601915023 0.0997253881188477 0.4049302539024460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3291751063409751 0.3296581023684852 0.4039069539322157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4409929115693882 0.5509756627500031 0.3999332333770463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5537229105081624 0.4399956875891957 0.4032045742732537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3281525078287769 0.6627378556563313 0.4044391082725187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4359106783517241 0.8784417330442211 0.4019689656004510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5540058914483720 0.7751384999440234 0.4048577005109497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6674648534050623 0.9973587536951912 0.4032505339737810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7735236236572625 0.2121660796597323 0.4032590845593649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8796341192612565 0.1010166428361334 0.4037011516600570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6600596407408661 0.3304594533575768 0.4045874130152059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7702551664359542 0.5489844847820136 0.4031741297717880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8876282646193121 0.4387204506400239 0.4027492108693304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6598099324112190 0.6548740658156882 0.4031749022233814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7719254982612815 0.8851704092464647 0.4031942400352726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8836670286031976 0.7651736673053404 0.4050457328068964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.7823774547639065 0.4540313435503662 0.5983161090550776 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.8833876770901488 0.6675477717333597 0.5986411521977110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.0008616549914628 0.5567136203466417 0.5959169461421020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.7785241370465337 0.7906760048757793 0.5956782733163037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.8878962609974598 0.0054140804260153 0.5965784423998035 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.0058423206392952 0.8990234680487379 0.5954492780717702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.7850346862994748 0.1172902510019792 0.5978682080531244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.8918919306480484 0.3355196145740268 0.5986999422796345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.0052404477562749 0.2332547391781439 0.5958194521976270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.1135954043419091 0.4466325228017276 0.5981100815329130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.2308030877074752 0.6737925341102641 0.5980871514171916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.3313177792004097 0.5545423700612497 0.5953368315412804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.1138220698369961 0.7765649866569776 0.5986390859189963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.2259433474822782 0.0117357106460483 0.5998015999113211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.3440612594576989 0.9011861624893408 0.5961163122513254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.1149701414609847 0.1147303861310312 0.5954087594683771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.2238438397655789 0.3328900653397525 0.6001377539541917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.3383601794771621 0.2264025615526677 0.5959085684860821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.4433610071418541 0.4461898056879631 0.5948862054487960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.5662212005771405 0.6790693393995246 0.6002272436522968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.6694473352354902 0.5585101911444332 0.5972458539232385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.4423430537721155 0.7781034613447901 0.5982375540730720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.5538574892551571 0.0023003484622662 0.5996612907393424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.6623074381636743 0.8921079958468686 0.5976834955367021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.4502228639952011 0.1184532519154946 0.5982614554512766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.5537128543401069 0.3363109190017007 0.5989080756193589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.6755027949023044 0.2329800085162644 0.5982179290900276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9963078294408017 0.2174308949707205 0.3919593469483928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1129331954942676 0.1063360700629090 0.3906272448083093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2240718143172749 0.9955402857204677 0.3916556680436523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9994251200408507 0.5465539680646672 0.3914590002808789 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1091912890954952 0.4409374585242054 0.3889731680739979 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2164324987323979 0.3294843870517217 0.3910161937361140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9961112715596246 0.8782681048355886 0.3919146903970832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1111134071753768 0.7742382123594603 0.3921121343166085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2142023756973125 0.6606851646232962 0.3912508261396906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3336553153821835 0.2201365790223612 0.3919978062076917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4387304540870162 0.1066413020371838 0.3895534900800065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5526279254655813 0.9916444973980629 0.3929223347478880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3236273381711380 0.5465850879184029 0.3892994878527711 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4409638556692760 0.4347687281050951 0.3902492799228579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5515611385812179 0.3312759151530553 0.3891242172981408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3298038534276177 0.8783518743691895 0.3918281237870149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4404630647558873 0.7724983636428595 0.3899220065900985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5520852328317650 0.6675451952550538 0.3894975730191582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6622263468277393 0.2133067109971018 0.3908911867728600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7761734425235410 0.1086420105014092 0.3924332741206137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8797613935049663 0.9904674289879748 0.3904365190224867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6682948508052100 0.5483425310568454 0.3896720525859447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7800136527021969 0.4369386106872714 0.3907148530338677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8857374202167119 0.3322404830446891 0.3905330597479235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6618784007271830 0.8896519060257807 0.3915741631118357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7696128637142367 0.7662962682891921 0.3893117717808415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8819154695047016 0.6553167192117247 0.3921704357183811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.7723294101168143 0.6692238993843586 0.6086773496572006 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.8946368727043398 0.5672462847358166 0.6090968633464073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.0000926852504093 0.4464278064942534 0.6103371564722785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.7778749122249232 0.0043226970229083 0.6076795803475977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.8918398068357828 0.8923992488191410 0.6106965664502578 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.0038358819645886 0.7859909944389301 0.6084175399851418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.7859784505804721 0.3407526678137918 0.6076299623594159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.8934854660318906 0.2317588823927060 0.6092951988964425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.0068515849481252 0.1205399423048722 0.6074304934896211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.1089913504295327 0.6656540500716205 0.6107077794211184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.2267483452535089 0.5650151828839566 0.6084677054891112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.3382660177629172 0.4453704156861323 0.6101760168544647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.1088695530338611 0.0086204271411015 0.6102066169629614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.2222757219266202 0.8894451442074266 0.6104251350627374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.3398981422418172 0.7805915775786622 0.6101175971637217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.1185521587516306 0.3395666979627449 0.6102916573470729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.2232733128701617 0.2312874703213395 0.6073614076775350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.3326052548715947 0.1211821029839731 0.6092261466018558 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.4440133888090732 0.6668245812791804 0.6106536707956374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.5607186262922464 0.5631019270361475 0.6078349435104311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.6749641326213380 0.4543447151331732 0.6071668193651858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.4464113161966226 0.0025149922443353 0.6103927183911162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.5528934732407018 0.8919070103518180 0.6104208735363036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.6621633280221436 0.7805609631442486 0.6079268989048612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.4486457037108881 0.3356491262454853 0.6102303480288509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.5645657595134865 0.2305023265101181 0.6074660605469631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.6666317481743751 0.1210580648510441 0.6085576466934652 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1051580923209040 0.2158233241388867 0.4312918378271002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9907233833233201 0.2184403395722201 0.3702771329839720 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1091898591772498 0.0969465137174619 0.3697526997105375 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2256258776081944 0.0000972875240962 0.3695463339151547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1096181472007961 0.5512962134767611 0.4320746806810054 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9967304986745932 0.5469979248292526 0.3705700721476610 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1062247387045527 0.4331591165892562 0.3681155939409613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2216979772450883 0.3263488363665569 0.3686656271280895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1144051489263157 0.8880866348052683 0.4303074181714575 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9984173073669764 0.8895506326155055 0.3699893137908370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1044379893273001 0.7670402785694321 0.3674214887824843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2260757372651395 0.6621757371465467 0.3697265752558295 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4442202038114855 0.2164792939169435 0.4316235008456207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3314297619348662 0.2149942065987648 0.3685300835809562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4493787645204770 0.1082077212507925 0.3686883071649211 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5612055940844085 0.9971569011996275 0.3682851740406414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4424119515423653 0.5541346121829099 0.4328127738121503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3238460666556656 0.5494694632458709 0.3707004659828947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4375822201266527 0.4391962034822852 0.3685699662508713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5641082566012811 0.3360404608172659 0.3671003639723447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4465668867423994 0.8842549380263957 0.4323863063654440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3184433729586861 0.8770514645024169 0.3687277609009015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4424228109904320 0.7700227143747101 0.3681828448890104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5569597991030781 0.6675396029798475 0.3693121160367557 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7713114315581406 0.2109390721810956 0.4305864722801819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6558526655703665 0.2151738426422086 0.3702379152163129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7781063202950325 0.0978841784213507 0.3694187411542231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8916581482851281 0.0046411387382227 0.3706994324441405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7804853626246915 0.5508720823430898 0.4308411123784150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6633372613926007 0.5548757240114579 0.3695154448050325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7738436291427879 0.4370987944298100 0.3706934593583356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8963153235596913 0.3356791369051500 0.3681535277618795 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7826652631854110 0.8895034560368598 0.4318788258126785 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6660161532224513 0.8884096399060284 0.3673867428809704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7756218897961941 0.7643941188592530 0.3681679658190861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8932321273667925 0.6667240308459330 0.3684440226841927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.8909428455718172 0.6691448830181925 0.5689036566188618 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.7793544304017951 0.6744121529596152 0.6292688676736122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.8894390590567568 0.5634756093409491 0.6294415909759965 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.0050714154810554 0.4561419145131023 0.6306033130705817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.8911283133817106 0.0003945271775223 0.5674497891785443 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.7769603480268805 0.0077389764069272 0.6316865973997566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.8980078875896325 0.8956945777163390 0.6321886242163930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.0079623480632989 0.7817415943140414 0.6314420820356377 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.8846231211107909 0.3336233979801371 0.5684400138104690 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.7781213202315755 0.3446363021700374 0.6315272263398737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.8933532625388200 0.2301643042814420 0.6299940758331052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.0094379707994773 0.1194126533750993 0.6308984904637756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.2249076170455649 0.6754381279597272 0.5686826888386114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.1111789325975604 0.6725200275364910 0.6301399508647859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.2263510239070040 0.5619015274689729 0.6319882537459272 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.3424456937546301 0.4597024131266099 0.6327943648760705 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.2294349754819089 0.0040502745662975 0.5682956981177558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.1110796959806870 0.0123168126586791 0.6323368307988442 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.2261209844661984 0.8949149139413776 0.6318298916100012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.3362057370782421 0.7917220714350113 0.6297756747164648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.2169860030740997 0.3341721309853297 0.5688393383087640 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.1049587208560332 0.3338139297718981 0.6309376105931096 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.2233788676954705 0.2290474040068819 0.6296501837776576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.3352817737392510 0.1203967736282952 0.6331231616834381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.5618628029351248 0.6789732524844846 0.5666100395928202 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.4404168058384694 0.6760092409101670 0.6299607309633976 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.5626009579710586 0.5553532803153528 0.6331832860573055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.6683117326411196 0.4479156000090789 0.6312944038247251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.5584009632731446 0.0032265543285190 0.5669512445981399 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.4407443671979275 0.0093844080668721 0.6325070981847536 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.5555979910245216 0.8906569130137041 0.6309393120472316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.6665004183290046 0.7832364207639279 0.6314878118840691 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.5572999999484837 0.3420721721526920 0.5673562672678861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.4509458053509487 0.3431212418280126 0.6293505581474914 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.5635003574820199 0.2256205872501501 0.6299284506447199 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.6661177046371004 0.1138526784032275 0.6317748393057151 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9897453107378902 0.9888370936139682 0.4596437728623580 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2172221603056579 0.1075247632046248 0.4584431468263475 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0035809454479625 0.3342968833282032 0.4598485850270061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2140732066856849 0.4330664312017894 0.4580775156546359 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9904771410264559 0.6594015005595260 0.4592157003718495 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2207268846076655 0.7714581120077334 0.4576279192017308 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3334153994822650 0.9887412826657969 0.4600631294991226 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5530153644747509 0.1049084120627481 0.4561644953015277 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3359014728203225 0.3343102031742521 0.4592013781217375 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5600866267941800 0.4453344483428185 0.4576314319011767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3293659202295967 0.6612296573859813 0.4589608341119484 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5501996724127980 0.7752798656106138 0.4565887980023431 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6638352149633372 0.0008569100668084 0.4573137054854950 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8925709335217560 0.1107403049672124 0.4577091737814132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6593992917372536 0.3281334112154776 0.4568429848872067 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8811367023314056 0.4329128195473317 0.4586934912661313 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6662904764542628 0.6678415706600024 0.4575157097749414 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8874329587138948 0.7705826394916775 0.4565318649397029 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.7812372682835219 0.4432509606983194 0.5415236332798563 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.0042534337017247 0.5561257843372378 0.5423278705358031 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.7812049116033362 0.7886245697097306 0.5409652297497640 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.0013269045909700 0.9011606450039773 0.5400108556482818 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.7850307965551924 0.1204514949742947 0.5432714527660809 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.9969431515838296 0.2257095323157065 0.5422309790190608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.1149227462239495 0.4505987456652678 0.5412560728256107 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.3425308981367436 0.5675535453300844 0.5420880049707256 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.1113743363480740 0.7765396733128891 0.5426473328264719 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.3441813314496792 0.9009945376723687 0.5423032059747392 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.1112594698515669 0.1119855088336148 0.5403100708539325 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.3387842180165386 0.2346686873256545 0.5408816939397858 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.4477330252610670 0.4494566645245039 0.5420290208007629 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.6695491134939829 0.5559900435322471 0.5437180646072685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.4514600422213773 0.7821113487540631 0.5430603766034447 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.6734620681480062 0.8943679810074646 0.5410270044904208 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.4415875800516940 0.1142414352453259 0.5417986775622112 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.6778890132350919 0.2329368537580844 0.5423518411163765 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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