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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 0.9965008187909198 0.0046514270128327 0.4044812714956509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1095168671389971 0.2168208250883120 0.4017568028024711 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2259157798976661 0.1173371385072824 0.4018953562700961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0014711760215837 0.3405445543268637 0.4029756413654369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1135464880288635 0.5595502093665049 0.4035719457890889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2135590345702882 0.4419925498167509 0.4030341591780570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0013826339447145 0.6701243600234349 0.4029840279414343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1063256225392131 0.8962312635498385 0.4017769726897804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2188889754044301 0.7777098889930979 0.4043378523762597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3303091208577631 0.0072716642060141 0.4044286674573638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4398366970540752 0.2291023914477116 0.4041686442202168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5447396464365242 0.1056932178742195 0.4028427302591117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3300616844103378 0.3328938835593591 0.4042384043661663 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4459544630022554 0.5626715803495899 0.4010756228704341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5485657492968786 0.4482633778522828 0.4025183730194474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3334076539310267 0.6728915368370464 0.4049678691629399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4462697003611082 0.8928933799970177 0.4009480669759562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5522314006191702 0.7741692122527093 0.4053164708728861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6658995660435695 0.0068299063396434 0.4042815534530317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7765912286271370 0.2269333309378816 0.4028841396616531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8894246540617515 0.1175477403864362 0.4025829536013241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6669550195949896 0.3338114891777650 0.4020416118191315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7798335640659319 0.5617339177647179 0.4009404102924045 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8822808222441600 0.4433818751135434 0.4042633192797415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6595114954564799 0.6624482696260309 0.4046281448161707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7737619829803787 0.8858286551251728 0.4032254764637808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8853848716998304 0.7831594447813375 0.4054576006350472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.1068168905852725 0.6604573194408198 0.5950648692951342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.2273086062542868 0.8872150902799648 0.5995260596344467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.3340568280795684 0.7784753859875884 0.5976240528455162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.1103556520109465 0.9946300413291630 0.5957830620575985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.2264588891000817 0.2184556243983932 0.5989745362073299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.3337079756793698 0.1167519591398894 0.5943489297043871 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.1096448561479835 0.3294828173010934 0.5955699555110258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.2199709699767276 0.5547831379781804 0.5962542435157510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.3364302784723037 0.4368436932077641 0.5964433049728173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.4432940919032966 0.6660535183382155 0.5963028503526071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.5545281435607716 0.8852010466914584 0.5990852907923425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.6687841118219469 0.7806788251707212 0.5968491575577983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.4454154945228977 0.9997714536500829 0.5974908397252634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.5588951229367276 0.2191827583800810 0.5985806702140920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.6668506532127881 0.1086522004801384 0.5946940721737878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.4505470622847296 0.3272311510777430 0.5963668499080379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.5584381806629249 0.5573623098813552 0.5968519156363787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.6675261002444882 0.4445129620852369 0.5952059113628273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.7757238248880917 0.6655123862116130 0.5961247351554030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.8928626862865722 0.8829903524796636 0.5962869993936675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.0006631834905712 0.7747924616194344 0.5975881808467541 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.7840884149797750 0.9992066014948949 0.5968889431963358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.8954082776299929 0.2250816819431566 0.5958169357031277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.0017674453271419 0.1082619253647121 0.5946667123680689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.7800321780088824 0.3292645142222558 0.5942945962952720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.8962884597531278 0.5544383811274433 0.5986850706392061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.0082927214598791 0.4462099745277664 0.5967063727197606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9959608907256354 0.2174524956568377 0.3916867720990118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1131494359742245 0.1174044439256915 0.3897995472298201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2198389549416635 0.0008275981672209 0.3906816997620786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9982082863734421 0.5627550769576358 0.3913634025349734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1062888928631360 0.4390429197810581 0.3926961673054309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2179491638756736 0.3348184875431322 0.3929051260962884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9982125032802036 0.8967005918934904 0.3899990319406820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1051924956712646 0.7773275672838548 0.3910520771800111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2228581995804843 0.6658504100436301 0.3917818418186882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3245151243627364 0.2235549668933957 0.3908644619930389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4426311469325238 0.1184790359991831 0.3918575524501458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5581186222992760 0.0029687950439860 0.3905980872853503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3288966923134765 0.5536328223458044 0.3925835451994817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4441353144259002 0.4419925221994056 0.3902982916715498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5543801526580888 0.3402250462358702 0.3921976986874632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3237341876217282 0.8866654546198862 0.3911895711372367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4365766404733454 0.7743283178240684 0.3900389473749235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5569343915662421 0.6714086376164152 0.3919485756497766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6602188256664766 0.2228383978365190 0.3912094676399625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7790351178588861 0.1155475333563286 0.3916517210438639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8824286517931214 0.0005785393147417 0.3930809066983723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6661972717003047 0.5516732085258407 0.3933232156289174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7790176834946759 0.4484246357996378 0.3932966776140488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8801861219643037 0.3280527079206954 0.3905730065807015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6706868518894784 0.8951178184098645 0.3923021845886771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7773674752907375 0.7835483814201997 0.3906166937272630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8944309052514160 0.6732957200306797 0.3904197324495752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.1074608914317173 0.8878466281714701 0.6103648875677203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.2268864043185481 0.7819716239036257 0.6101840807734352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.3312966567753653 0.6648315111070418 0.6069960722209172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.1142912964927557 0.2256634514574241 0.6077407077712118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.2195183405686092 0.1090278099944860 0.6071454176536496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.3394468139839767 0.9969626810938437 0.6097635225510930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.1169429861418290 0.5551428563674164 0.6085803245580585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.2321954303199435 0.4494514559095589 0.6078623054169046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.3358035171335348 0.3372975808802975 0.6084534998887660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.4411264401587875 0.8839031070699158 0.6072424889081960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.5625360428869599 0.7781478966070187 0.6071987546877911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.6710334107991388 0.6671204911220719 0.6082496919786137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.4435963477905388 0.2233989056424610 0.6082802649445600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.5562188071200191 0.1029571032900353 0.6103812878064457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.6705609390892253 0.0039449027541601 0.6090334656703189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.4437535779634334 0.5563036104006538 0.6082470748472802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.5545495725729751 0.4406810708549225 0.6102315432696512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.6782727199961924 0.3390387767086943 0.6090364164335409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.7832096135638438 0.8814504688444827 0.6100500786298079 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.8919487611655419 0.7825836422630520 0.6097929273898346 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.0076062478948176 0.6695821615658542 0.6069127396663022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.7843352979267463 0.2270143649825535 0.6099580198413430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.8892352681066087 0.1067830487085322 0.6079422651562659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.0028930753503614 0.0011768158060144 0.6093939725030179 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.7822340655915185 0.5510691581726402 0.6081889541180705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.8927468552238630 0.4472169289616843 0.6103191466150936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.0099209080382982 0.3360976605682895 0.6102951210217102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1097836067884230 0.2199964050182638 0.4324210388595743 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9943647925823779 0.2208615137833546 0.3698465894856814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1032582487637352 0.1070510345125821 0.3682803237220795 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2206105655245123 0.0090328580022397 0.3687233389186942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1121567336662454 0.5589301801825269 0.4310406329646724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9903005305664601 0.5502985469868327 0.3689070475554245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1071919064103381 0.4422960437347284 0.3673952293276386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2200213715441094 0.3312817395020750 0.3688509933360599 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1058925878978483 0.8895002350043385 0.4312640497697812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9942460515181822 0.8884091493370995 0.3701185986790627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1055758451255394 0.7794602328367473 0.3677473060898679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2179057591994001 0.6664797560973345 0.3682714734721214 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4392070140869472 0.2292417479839029 0.4321328293812137 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3305605947495725 0.2255373783063608 0.3697923171158213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4389284129729336 0.1142042342544815 0.3702628992834262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5557626786132690 0.0107820667382088 0.3694618112036027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4394193501637939 0.5550331691642724 0.4308846880297095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3258325334262946 0.5569740896681546 0.3679898076034094 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4362744331202765 0.4427809014959816 0.3695088716864185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5495733002931789 0.3365580344036016 0.3700072064979330 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4325734662381494 0.8834248044549429 0.4318577637136562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3293896284336221 0.8901727244206317 0.3679167779275038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4354379881842986 0.7749989204040098 0.3677162935283307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5541835286830984 0.6733427883955672 0.3709268941378289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7751425216465048 0.2277414243504581 0.4339346229302675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6601175541231972 0.2192363643068757 0.3682138764079512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7696294519580772 0.1104481100658899 0.3681291705353685 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8922299996465196 0.0046725763406233 0.3685754883086087 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7731462862812344 0.5633596009175659 0.4302404953593771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6640392640184707 0.5617579132507082 0.3698280622149390 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7732812122740160 0.4420020627196566 0.3707313415070430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8850321133169290 0.3346140866827076 0.3704715721859349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7740425780149359 0.8871952942983279 0.4332070668246749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6555068536030199 0.8908709890748041 0.3704433488488131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7793112779134190 0.7721488949434864 0.3681701549288611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8909852849746575 0.6716486653485357 0.3710727712466133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.2187699408111345 0.8838783621864190 0.5675349890019915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.1078894342667739 0.8916734742480839 0.6291944832303159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.2220761051964281 0.7697521093006852 0.6309908227909635 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.3441828367666594 0.6731233327626316 0.6308548805479246 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.2201355473106698 0.2182805759194222 0.5691173347739396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.1054271403765274 0.2152241762659004 0.6299631896788394 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.2240254188537762 0.1000728175048275 0.6311048428760062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.3421972620146710 0.0029771658502543 0.6297224826095866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.2253133387976495 0.5543673649660972 0.5683614584035017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.1123566132082853 0.5489604400356854 0.6290242887306515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.2197665528524631 0.4353084589475677 0.6322010920743761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.3362030625625834 0.3379912176683182 0.6307741947327841 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.5532801881632667 0.8826046768025914 0.5692057732975823 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.4451027836824160 0.8813779615364928 0.6297411655046966 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.5614644313037171 0.7766980904420504 0.6311275531176439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.6769656032473822 0.6741118994001540 0.6312109293769703 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.5591599151473968 0.2145964976827041 0.5685267257561889 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.4408232788954686 0.2209129631376279 0.6293002103916210 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.5630972392230058 0.1085882477171596 0.6320564501058185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.6743561578210067 0.0086416623364539 0.6307980598136989 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.5540440551207402 0.5504847837976344 0.5670573523708764 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.4459790376176866 0.5475668934679332 0.6290286926832820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.5590992320015229 0.4459778873839255 0.6316734438125386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.6724168860015776 0.3295214087719315 0.6314672383775307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.8945233098885975 0.8836688130747021 0.5662935705857886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.7786023686745601 0.8860789924316541 0.6310097113185830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.8917806489054531 0.7747897624771036 0.6290557398703793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.0038044097980441 0.6708593796146555 0.6313084562172355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.8931454072101328 0.2230411747361881 0.5689651006015519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.7691688851457191 0.2149438384416677 0.6293585984630510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.8908366240085372 0.0998205541558457 0.6324049602087315 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.0132849159662450 0.0079222349372366 0.6326274680269409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.8905991405726682 0.5549932107070501 0.5681229194712233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.7715977263660945 0.5548558260658115 0.6295764682465417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.8886624575262113 0.4446860697213623 0.6289994868442573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.9991578349185263 0.3286850876301739 0.6318061235933186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9943639936471198 0.9973494612434458 0.4604888587588923 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2123844753044023 0.1107829681846925 0.4584938182608003 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9918903074938163 0.3366727970115513 0.4598962679101786 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2154391893324542 0.4502016491787981 0.4579183178293637 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9991212557701840 0.6623631859373514 0.4598136908565860 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2258085620130011 0.7830969893753407 0.4571163155814061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3294960304986023 0.9945321758195063 0.4567686825473353 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5558585227459095 0.1105524068298336 0.4575883787141422 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3307501601629391 0.3341674307331981 0.4586269306259365 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5477366982438708 0.4478967889243746 0.4578095178932479 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3249183608264017 0.6685364634415675 0.4571361895296706 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5487622255612367 0.7805421804193666 0.4592785368540648 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6659003816352502 0.9960288476921713 0.4566089398277968 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8923298413778422 0.1191553715067169 0.4576738484524098 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6593926597173022 0.3288075773801907 0.4571843849259505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8877400442514158 0.4395330247355034 0.4586433269310083 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6562597096699937 0.6608077631440490 0.4594651429460690 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8935933293366066 0.7831179349138401 0.4572307021675928 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.1051625071123075 0.6585731706873594 0.5416320212252541 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.3345940051501747 0.7777837088064915 0.5411906125230473 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.1068887089948140 0.9959051789215233 0.5428194249069644 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.3366060333334545 0.1095997760580861 0.5397957560442282 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.1117352802123420 0.3289592720892345 0.5402976730387613 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.3316238166153094 0.4399674558885833 0.5415943036394161 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.4437437499695448 0.6668196187189860 0.5396954943214477 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.6718232749285671 0.7782300901302964 0.5425340355804937 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.4517616073119746 0.9964673257211740 0.5412171269395852 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.6661300954888111 0.1095025445820725 0.5411032823351661 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.4442274678480913 0.3367400934124843 0.5405722968722031 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.6710376973989363 0.4379495287967959 0.5421946362068774 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.7819095034666111 0.6675111602300672 0.5403200152066200 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.0075252476666102 0.7743539707971775 0.5417601413476230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.7883412414542126 0.0052078301079742 0.5410696698367757 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.0051333689624655 0.1148024544960062 0.5424491048515129 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.7853929014900256 0.3301321631096113 0.5419080668357750 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.0080936681641397 0.4435757169946622 0.5406632321651056 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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