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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 0.9930224259289117 0.9998455843552895 0.4045926470857768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1087645121941654 0.2242751155356428 0.4039014303784378 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2150816748032065 0.1107351243219419 0.4044346861188259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0044329476475207 0.3328998695545146 0.4058128290929273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1197481494663092 0.5671417785016754 0.4041202585446676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2279907516887976 0.4567381808384077 0.4044764652278209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0048827702041373 0.6699657308587426 0.4044705090498881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1186317877722334 0.8946155909938587 0.4047394223340282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2253356769894977 0.7822507962958632 0.4035927558616589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3368710151749703 0.0062048056724961 0.4043618267019773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4509927984923060 0.2301566841672148 0.4054849874825265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5587132867550638 0.1204957318233565 0.4063722724713745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3320802936198506 0.3426849705585266 0.4053985533387128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4491624636542231 0.5599049347868446 0.4036901319666600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5552094649225716 0.4552735340934361 0.4038162874588773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3417717490750003 0.6756300959149693 0.4038115796088394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4444569495144426 0.8939280043652521 0.4028788025198498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5544781277155909 0.7788751406584009 0.4033027122281526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6697184219471906 0.0046747242084998 0.4038081525254589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7800361445812215 0.2313151252444889 0.4036867659442271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8951875743595299 0.1236136404613935 0.4069775506651211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6633183469679736 0.3361250297295873 0.4042689020227438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7823327335891171 0.5616320894097104 0.4032115747232056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8843036615717352 0.4442739610684970 0.4033431740012073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6703437221902461 0.6709720792113325 0.4061665925806637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7802968295706609 0.8990952333147606 0.4052703862142462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8922013132065090 0.7818708726962006 0.4049188316569755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.6700372417049695 0.8861657045005423 0.5951093548890873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.7812711426299767 0.1057350842297345 0.5975254198723269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.8868601401583753 0.9955502707942820 0.5966636813063467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.6657654603667166 0.2227004168035598 0.5936237121415320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.7730094702222611 0.4362488205198922 0.5948326102052370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.8899226055312949 0.3227277444841664 0.5960359880271848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.6711875169807956 0.5548612483869244 0.5951521627723269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.7771197032803083 0.7685824090811516 0.5955437863411280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.8921746161924936 0.6588971928751320 0.5961727769750313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.0027484846840866 0.8837590606163310 0.5936097651962815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.1071502718631885 0.1117692233510763 0.5981191523301163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.2208451268527955 0.9926682620870712 0.5944013439270971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.9892900117568707 0.2101597761113339 0.5957894972394919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.1129268942282527 0.4438092075478891 0.5948890429088542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.2232356965370092 0.3287052493437051 0.5966446192346191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.9923885365543372 0.5451272171400324 0.5936718778561657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.1131674733557052 0.7682751509338583 0.5970757771632096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.2244308293023211 0.6636249600197563 0.5939199272457560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.3289573676323144 0.8857019858848455 0.5929386590757182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.4342215118093691 0.1000225681813851 0.5951369323203796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.5530857098554398 0.9905311571330483 0.5959868519771053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.3316741555814989 0.2200620770275931 0.5964478210056802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.4377780081893166 0.4346168825499001 0.5946535004466428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.5587414239495661 0.3275201333632302 0.5958685002530485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.3328417058763140 0.5535436500011085 0.5932949515403132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.4395605248550565 0.7689574212973024 0.5970867463749574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.5582764409060453 0.6665397345197864 0.5928656750967933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9931018439034169 0.2211879902751507 0.3938230212076879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1116692618535948 0.1124559348238878 0.3914374668820699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2209141083812745 0.0112828148157124 0.3944076279011856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0078823237630006 0.5669097961858796 0.3947341243622929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1186025307471718 0.4529294539334061 0.3914837643725996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2163628609437642 0.3344834712611827 0.3910149066154813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9993581362939216 0.8961637545375656 0.3927570431246382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1152261237243914 0.7765437362117266 0.3932702734524669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2214247897086057 0.6781084234968899 0.3945808483349864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3319795743490892 0.2301053132328364 0.3933176168920937 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4480691391138190 0.1204173816240118 0.3923303607208032 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5613633390866000 0.0027259155747208 0.3929711016549747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3333891823962135 0.5562442124996964 0.3918886882913430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4455025213254127 0.4435101202706826 0.3915020329515659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5593963864994899 0.3338440007940688 0.3913235347311751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3338996083174917 0.8960166326916187 0.3912845253955132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4507767242709099 0.7851923322643496 0.3931724097031467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5575991563340007 0.6736518952457781 0.3930118293397320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6679678945150898 0.2236482003361317 0.3911091299931341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7782384112153860 0.1142432561859519 0.3923921241964292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8838160909512331 0.0022937696113999 0.3946044349011359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6692569254216073 0.5636746699691878 0.3943535449468245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7796356320603373 0.4453894974649618 0.3909581941404733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8923157480456712 0.3334120633902430 0.3913731370904927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6602729536914228 0.8911585001834826 0.3934869970212337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7825929096355578 0.7785145136604464 0.3921671181543846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8819789533164066 0.6669073609875896 0.3915103337268925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.6675592171763522 0.1004102684976891 0.6060538080965820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.7780044138750104 0.9873114923772806 0.6066526845978966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.8908634658843033 0.8775882972181042 0.6062454480686581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.6600942259775231 0.4340928862130982 0.6064903233100979 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.7770796008894667 0.3204542007541613 0.6087201716504131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.8838649784398065 0.2160627330898613 0.6054731328999309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.6622670988376405 0.7740230508009146 0.6072418456914286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.7760910767675653 0.6673166998465464 0.6053560335652314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.8834497171270943 0.5510197813416148 0.6062401081080163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.9964496317706293 0.1029946574396716 0.6073886966590281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.1122095886211380 0.9928059201483938 0.6054821015464423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.2189700181170846 0.8878685667051034 0.6052618778102836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.9959648389281650 0.4433241803239004 0.6073631587960588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.1169672237559443 0.3324272107233925 0.6056316157971324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.2183097637043898 0.2227746290772760 0.6068210747392224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.0059470145921665 0.7787901944792539 0.6069111283441042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.1116096707443742 0.6613776118513993 0.6087500427075326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.2166922985378314 0.5510458202306481 0.6057806708031280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.3318086066641308 0.1011504477989448 0.6080613756548126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.4466795874479528 0.9957429562965527 0.6085341521324417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.5602103706893398 0.8898571736109285 0.6082083389329879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.3287686266913277 0.4422609821520974 0.6066984456898035 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.4460079126558293 0.3337273045700815 0.6061491445219501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.5589745739190989 0.2137246125345932 0.6065363427814432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.3358371523454887 0.7767205418166894 0.6055519448054437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.4399828359274158 0.6593001739699307 0.6071573589243101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.5561332223536790 0.5475383109035161 0.6070586632768724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1139101021702104 0.2225654065619424 0.4321857937660575 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0011044780007896 0.2337072738284380 0.3711657934358270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1160541931536568 0.1194489100607588 0.3692678057676766 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2190816185422618 0.0047641080285193 0.3709346276205370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1080524465952895 0.5584985157992290 0.4341423542825552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0000451995464592 0.5575744583380169 0.3710731462329003 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1112950843898312 0.4522638120454644 0.3696251271459631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2313598747593398 0.3468838897817821 0.3698931667234951 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1165842171118949 0.8974109875420019 0.4320812600567235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9948433548238779 0.8946312681856784 0.3716820311351004 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1147521845047559 0.7854680990376650 0.3698538679173350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2309969037564590 0.6750328849798333 0.3706283810684624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4457065831810035 0.2215359077925101 0.4326537098625219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3273538611928051 0.2302229572651299 0.3722031271595859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4510991564717192 0.1157949985114164 0.3706803518886271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5586832918414709 0.0021579444109695 0.3691256746770404 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4430064187571525 0.5667798768148151 0.4345350039538773 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3271163937817181 0.5577660199244260 0.3711646273114377 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4517714148430567 0.4498940868823905 0.3709363798040840 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5581214773033083 0.3422070013874065 0.3697572145641427 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4466020014203085 0.8936350189949442 0.4340402022509015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3287049062186585 0.9010644035764857 0.3688912647367672 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4496542338010383 0.7807692154078129 0.3687770558293635 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5604249835367967 0.6718870296590608 0.3713681285824008 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7773046695743533 0.2305162304584254 0.4318182798265086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6675394378822608 0.2284901866272254 0.3713831865397043 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7762473312039982 0.1085102061885242 0.3704857398057111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8853139599586770 0.0036694623967152 0.3712672343470462 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7749755755884092 0.5604608848099053 0.4323287392606031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6593989213080109 0.5542569485743697 0.3693500996370226 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7777287073650194 0.4481667222095372 0.3717959096051817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8930229890421256 0.3467814873138262 0.3690451212263079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7761191659997925 0.8983327623111719 0.4341011564446348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6604765069637425 0.8913543365342695 0.3717065009923558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7807394780234121 0.7807911085723420 0.3688977712154531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8865022169123559 0.6692155395722922 0.3700465523252578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.7723760303282656 0.1025647344240377 0.5654916289256616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.6555323026531206 0.1019771457587387 0.6308534894637048 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.7740608305340860 0.9857230488275465 0.6292774041852184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.8959360528861265 0.8849195922333838 0.6280960323391978 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.7689411779806811 0.4345383059413466 0.5650758467829013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.6591141592960593 0.4346762354157770 0.6304178351101032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.7758071710814842 0.3231465635349599 0.6284261672384734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.8861801168441794 0.2224063784119066 0.6285519668021751 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.7717402243344134 0.7717234658509597 0.5677098366750651 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.6632663972207479 0.7717269111609372 0.6288611805295686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.7790988119882216 0.6587799812424112 0.6313246718782098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.8933979866486697 0.5574021292571062 0.6308524832978677 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.1030095881615845 0.1011617299680561 0.5664734736868164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.9890100544967104 0.1043239061229838 0.6288193776260101 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.1116952480882328 0.9917978072528890 0.6303955687459893 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.2211624128019278 0.8918481373776368 0.6310394576743570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.1092120172744875 0.4389777308355322 0.5654905178995037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.9960150296967984 0.4323584770736130 0.6296276519934249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.1047169749853043 0.3211751662590780 0.6307338974828935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.2200904899723321 0.2184893785982700 0.6288647505093236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.1041656673064806 0.7703272088853064 0.5664916710835289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.9952942521421527 0.7700234980310987 0.6311857459685184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.1108103786606056 0.6576072382835764 0.6284159621496359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.2286176180320471 0.5524733433528594 0.6289770554640655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.4394746485618475 0.1068828943697891 0.5671819232985850 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.3256289025329941 0.1105902264665214 0.6278949153681124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.4448026149972300 0.9939096681041817 0.6310322588049007 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.5564591128177171 0.8801516141525192 0.6285452921289759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.4439766007018079 0.4317677638738419 0.5646568550999842 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.3281200566227883 0.4336306028202709 0.6310598870190840 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.4422722670758246 0.3315278751887603 0.6297299539513742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.5602317080572163 0.2215715102515140 0.6304684822334812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.4379831685005475 0.7705634743223817 0.5656487063271036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.3249021525596397 0.7770598039086964 0.6286767737940746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.4410348192159348 0.6620176930688044 0.6277895602213897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.5539039782816721 0.5545253879047254 0.6273331268395348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0029914350903672 0.0043572663086949 0.4593973906549227 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2262166016601078 0.1122772357509268 0.4617908372735848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0044094972918536 0.3373326890895437 0.4589415441827505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2170609428902132 0.4426313607302049 0.4597002821221834 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0005283944659019 0.6750967365471863 0.4593055040170242 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2216132003134534 0.7808939561515442 0.4614071153019091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3407642059186363 0.0096699999194564 0.4583689464590457 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5566387038130057 0.1144793650163330 0.4603979796224570 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3325055147018403 0.3396204748388160 0.4613662418889793 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5550137848076441 0.4565012605134744 0.4612982813232924 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3345175024817065 0.6732797375820776 0.4584463150875175 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5593285762713586 0.7894571176309412 0.4601445352607923 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6677325069280607 0.0030518123338410 0.4597088677356255 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8893874559047170 0.1117659725659761 0.4595967960134842 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6646086824110636 0.3419062178705322 0.4607902156765343 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8961018440908405 0.4511421758185472 0.4619796371890006 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6682717164205965 0.6760524064745309 0.4597931077427125 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8904559534327923 0.7782565629145053 0.4598932133944546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.6708076662288160 0.8901230461559675 0.5389259421118819 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.8859497694948091 0.9939363775077630 0.5387373332600643 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.6694748181368140 0.2156603715354265 0.5394330725348063 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.8821474506873379 0.3289341253226697 0.5402364243934037 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.6704862183861910 0.5528292609430863 0.5385087330355980 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.8919796895602609 0.6647090952309364 0.5395691075336710 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.9917943270981266 0.8777297192561572 0.5390140271465530 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.2235951980262286 0.9928135742039895 0.5382832482867201 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.0026903553792094 0.2139452048447694 0.5392528696622612 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.2171806586502499 0.3295062210583469 0.5416608925912848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.9928609520101311 0.5465940781769549 0.5414775559051549 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.2217490781906261 0.6679456469790525 0.5388756205886325 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.3298357958629958 0.8794595034621800 0.5402439691478087 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.5543683905704246 0.9893305105884515 0.5402506239437445 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.3357906808476341 0.2220555988888904 0.5395811854359505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.5599047553390160 0.3332871050167334 0.5419362169301170 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.3402345456754478 0.5556318069787918 0.5414419123910339 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.5526670798916751 0.6634138012115264 0.5410190326315438 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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