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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 0.9996580264927667 0.9958930493981367 0.4087523775356376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1126526509569626 0.2296952761648678 0.4047469417505581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2303810700551035 0.1176741521989365 0.4095907247619979 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0026380312791700 0.3359960301586216 0.4064569423291259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1107340183233515 0.5510166216533361 0.4067680859397882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2260010224032755 0.4435209182471736 0.4080040108545340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0075246825907038 0.6741424824717339 0.4086652858517866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1100172731934611 0.8856151598983648 0.4046529513481205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2199097262828344 0.7853075081094112 0.4098546556794936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3363638162890845 0.0042456384340541 0.4101924097687427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4393600918206143 0.2239441049568668 0.4058549342974700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5524474290007425 0.1142052800510709 0.4099826809145238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3264460271841790 0.3303137023169144 0.4096617629916257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4413521745619639 0.5516045629206985 0.4067477319496085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5613004401572103 0.4499163460817354 0.4093546738533893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3286888871923402 0.6708245040553621 0.4066565599311538 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4446298049666905 0.8960481584382204 0.4072756477469087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5603089653081350 0.7791959222368716 0.4083906075443210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6688676422869148 0.0074358239977318 0.4075846246365967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7811283139734289 0.2296397137639141 0.4075148705114491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8795364559447920 0.1053613730012450 0.4101052451867491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6701960372688747 0.3356283850402279 0.4090933375651392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7819476691387142 0.5604418408537135 0.4050912222876564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8844564635254530 0.4453972413518990 0.4090242400658821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6673106325861879 0.6729638862053611 0.4096626010647986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7791914102886180 0.8949749815105691 0.4084866242762956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8874878516227515 0.7813074892283093 0.4090295228218407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.1138357000480014 0.0038426840412326 0.5911797234687100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.2174745645963154 0.2212078885535629 0.5927522079954335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.3268745985820937 0.1052834554289434 0.5930487328927112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.1137688142906312 0.3305133845016759 0.5924777647195404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.2272484159819160 0.5583420368652314 0.5917492403105722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.3310406159165208 0.4451247886391810 0.5923159160415932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.1148369449987143 0.6660383395980831 0.5925878734036532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.2201108594317308 0.8857852851598964 0.5939498960732512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.3279400796432362 0.7749829478138281 0.5934463173312067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.4436220809859817 0.9940945585268296 0.5928583977541458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.5606562875773234 0.2181755840370397 0.5952580724654807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.6624501024923725 0.1120325689128537 0.5919815720108348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.4381845494610877 0.3260464051178338 0.5908075285406702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.5567631964488700 0.5610104267614153 0.5953656779560259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.6683632446796267 0.4411916305738656 0.5931797474666896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.4443338303012959 0.6724254000024233 0.5913972342022594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.5601321371096517 0.8902695303270243 0.5932557081171216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.6661394739073676 0.7770384188437980 0.5920580092434323 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.7722408977302336 0.9985818962972085 0.5918177796599895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.8943899782364001 0.2265998903463278 0.5914837529421038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.9968140928491496 0.1105101673893775 0.5920852904434731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.7755444778368877 0.3391262373938198 0.5932095954881575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.8939583231755726 0.5589465629035982 0.5942401772469121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.9996298203791284 0.4470288640810829 0.5902354406665536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.7749158323862376 0.6639954984726079 0.5924832410018760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.8939767910137012 0.8929911130607591 0.5952393204427472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.0021445596094663 0.7815830120427271 0.5918377820138631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9943284820960774 0.2168298062245152 0.3957732309957080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1155725566672628 0.1095448751443539 0.3963103352031985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2270505280530464 0.0009246611802501 0.3963836210715638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9964712069720232 0.5536599935240485 0.3945116897954281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1147806004472895 0.4408244959809954 0.3958579837486528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2222826483460636 0.3358904101335910 0.3960246077450437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9943081651846144 0.8865660350529811 0.3941132462348097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1151785857607294 0.7795404274261254 0.3944269293367162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2293590805727493 0.6719469608211205 0.3948832575260995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3292792929345111 0.2278465337413171 0.3968184555675671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4404865673442597 0.1069866352420814 0.3971982479369875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5635307727565104 0.0071371704398524 0.3959116290705726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3290416924306830 0.5613920409688129 0.3967783509045310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4412802522225986 0.4472834172733864 0.3952138648219367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5598095874197742 0.3372395914163412 0.3944623904709528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3292748245224686 0.8934974640839817 0.3973185836897397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4478163660106537 0.7829974342245609 0.3955959519542503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5595611535206532 0.6660060299746295 0.3978459593544675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6625939896093684 0.2210988830342618 0.3969105627276498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7784379429347611 0.1137884652985159 0.3965508513708894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8838068572778892 0.0018543689751799 0.3968799596325209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6651632639989129 0.5551563017320954 0.3976885951870879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7803851821163479 0.4465821416546752 0.3948173690680269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8917890875446193 0.3339951726428869 0.3946467306072436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6608680766771322 0.8871036815968347 0.3953007109666341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7707948218901260 0.7767365296855167 0.3956320508959291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8935931407042229 0.6667640354505463 0.3976340194000452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.1054783203808804 0.2184038941931293 0.6058818386979453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.2237406381713223 0.1091468592055207 0.6052597033426305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.3309946167174341 0.9973178259656126 0.6021124553453631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.1031153232528106 0.5493645111284593 0.6032302479905273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.2247019425248067 0.4379251718971237 0.6022951794107151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.3289987563369637 0.3315378514809073 0.6029484393840377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.1178421031037485 0.8948707058950340 0.6048540841791687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.2287441297436277 0.7827882409919382 0.6030372575617494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.3388339299333429 0.6636307307023848 0.6060925986222806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.4414312507056012 0.2185563865068976 0.6054725164583618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.5582507430777360 0.1113335461111135 0.6031501220297748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.6689743744919795 0.0044944846653938 0.6038418988811762 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.4468428906333776 0.5524848962209444 0.6040571925733506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.5581732549258702 0.4488319440403138 0.6028692808041625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.6665390813405691 0.3317496018409250 0.6031821456957220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.4517342943446807 0.8910457894259822 0.6050085140373971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.5489429289583577 0.7716285313598202 0.6040660682020725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.6737521598865224 0.6660415457043486 0.6051325040430912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.7763901256421403 0.2238694422332394 0.6026938738141218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.8870051473607726 0.1134667101815962 0.6060175096958922 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.9932259483332778 0.9951973831736278 0.6023468197427283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.7856592835842262 0.5609227419008830 0.6051485364326359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.8936211805233888 0.4454463049174555 0.6057157781309708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.0020304675303971 0.3298075733275900 0.6028627088389715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.7776022916081152 0.8858704177667275 0.6055280815696982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.8910971407198327 0.7748666731085498 0.6059045806972995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.0051832002958486 0.6698979926511826 0.6021804443260409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1067552991951027 0.2257785941903657 0.4349781893157625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9938608890399729 0.2194980564050083 0.3743262148856572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1072464248940240 0.1080254210893870 0.3731572295174114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2233838333298953 0.0030813256570242 0.3755353431540895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1193273590183040 0.5618688814402638 0.4371122604670463 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9957275784022311 0.5601695551248767 0.3725986206291564 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1043954235151829 0.4385737719028537 0.3749837926174861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2219284768085873 0.3390482176646186 0.3736044289690597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1113293565699651 0.8849206137085539 0.4367279349485741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9881757303426332 0.8832444014200879 0.3738359545630789 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1097196854387013 0.7780095556918566 0.3747592236277971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2184711211239732 0.6692305524371081 0.3738167067347512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4446055538140760 0.2275180227308460 0.4380316909478373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3308571681156131 0.2298751531537425 0.3719193247801922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4465108827282056 0.1092029263038864 0.3731975819511576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5633827978809062 0.0108860620644690 0.3746542664512508 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4382487766824183 0.5500831200434281 0.4374405648979625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3339707168507661 0.5553452995662556 0.3732515828281147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4487119614876464 0.4406573615469692 0.3722575871092413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5619044406804500 0.3336624379078695 0.3723086896962651 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4423233309996720 0.8879755474790976 0.4361957767469040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3233394795722337 0.8862645791393877 0.3723364049955347 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4471656347294078 0.7720880396492246 0.3730655082295524 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5609198964355541 0.6781002753995864 0.3745931336902821 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7769044365425043 0.2190442890581866 0.4359658789531718 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6608767526486726 0.2243152420845941 0.3721928719855696 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7702810360443365 0.1021384846665269 0.3755713550199770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8935563302206859 0.0118607048274699 0.3732698601224389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7773142328284753 0.5625249213841537 0.4358630464237574 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6631327677487695 0.5535958713260194 0.3726306835835755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7729341823124162 0.4442900621359676 0.3751439255663309 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8952300712853598 0.3383631075227116 0.3720453209306852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7785730715738131 0.8913024124049558 0.4347282247959784 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6669161299277755 0.8907308332726631 0.3718832292900957 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7710880296183508 0.7690994047650862 0.3753842565768016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8898044478747856 0.6643240672828874 0.3730982707545252 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.2286533927150120 0.2276094798553453 0.5617355885394900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.1054785989204502 0.2170412501272513 0.6249743660548773 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.2213291603617811 0.1133892278646330 0.6243789840764777 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.3309426975032539 0.9996884198645288 0.6254344890506495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.2244244361472658 0.5614815580389890 0.5654274613956042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.1056600641769147 0.5555578121612785 0.6281291417709297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.2235762819945411 0.4451907893943846 0.6264218113037014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.3297046837586590 0.3296318871949069 0.6277113650459218 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.2277191106165745 0.8950061012326148 0.5639328157922958 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.1015761630055732 0.8864225691943362 0.6255436926042808 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.2187996080539292 0.7766859115608872 0.6245204247848978 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.3434062295337696 0.6723735469539284 0.6243012004290354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.5558853304448970 0.2242860767978548 0.5634720802678999 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.4335216209485533 0.2165925676529973 0.6245171756097972 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.5568529289635255 0.1090714152054570 0.6247987280774411 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.6747771533260980 0.0067026871791988 0.6248543629397380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.5515054239844703 0.5575544900611354 0.5622341005332264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.4365261909477723 0.5561897229215792 0.6280431519084934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.5480535408451461 0.4347859632251684 0.6269809137589208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.6684098483876816 0.3394178391073306 0.6262256268424435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.5602116986971021 0.8894393641488242 0.5654583196873650 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.4410067243495150 0.8887487682561629 0.6249391606129325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.5526466920811319 0.7703037064040087 0.6281936429578762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.6700693157820264 0.6730531757779399 0.6275185047865727 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.8918007983646981 0.2221996198600677 0.5642516455258059 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.7679760884681348 0.2182258329063144 0.6243070159119558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.8877363694697267 0.1132158644247896 0.6251468428835499 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.0105381367655336 0.0097966758210830 0.6244162325061258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.8885510089861388 0.5560322795765631 0.5651047387206837 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.7770608628714306 0.5521508438158467 0.6252826052388748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.8858715476122497 0.4343243903801648 0.6280734850309554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.0080196130059276 0.3324942550849325 0.6260841126711286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.8866008383690342 0.8911632796861346 0.5642501683552344 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.7747744163729441 0.8871902482032540 0.6260866478833282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.8872760291638756 0.7681845822886384 0.6269090980826352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.0025855294635163 0.6686521253013732 0.6245905940785886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0037560497640379 0.0016006939598079 0.4621095984589204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2233177171722977 0.1171434130714488 0.4632298766111124 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0018580795017789 0.3316918017471899 0.4631638736966708 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2285246032020153 0.4503246321303552 0.4644937703735257 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9928498974014386 0.6664441948025415 0.4610561468304399 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2151223695812987 0.7765613104456096 0.4649598140239503 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3296834282998448 0.0048575809333558 0.4610873527697537 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5549203365912176 0.1093330082275879 0.4636770168532739 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3346915198681057 0.3289867220482090 0.4627801206068420 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5553923749818098 0.4412127965824804 0.4614795252222557 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3256267752107295 0.6650523166440985 0.4642839638874679 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5602086946258655 0.7779078505581403 0.4638554488138776 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6697257071184776 0.0034642447424048 0.4611518485541901 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8840255461386877 0.1110763268348554 0.4640352772412514 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6595496443034878 0.3302439308166082 0.4633685896043676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8915773131003627 0.4439414831345335 0.4650269432063139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6652557464775946 0.6717768111253951 0.4640323226889920 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8919104068456913 0.7808281355727027 0.4635518863796710 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.1183716962658160 0.0047613726082527 0.5363492515594339 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.3332919345451574 0.1138382608600908 0.5369324107442277 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.1143645899831227 0.3374695726984213 0.5378085164275681 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.3404371628417466 0.4505995689147403 0.5376141949296649 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.1078924767426263 0.6631789725791594 0.5369586521758599 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.3339790981302503 0.7698266097521071 0.5369265390044227 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.4482876575484284 0.9961384533322289 0.5369822486823252 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.6680723132058169 0.1087971431954550 0.5368750351163950 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.4438158158877997 0.3274180538137214 0.5384669578844336 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.6695550275300097 0.4387661637613093 0.5353807562280879 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.4426310804581619 0.6621477899756011 0.5362097737719456 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.6652078871353807 0.7823119027545384 0.5354069921662868 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.7774692858541005 0.0056048467056983 0.5376693795879676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.9994259841493358 0.1146457998332000 0.5353212089526722 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.7809092830088495 0.3375744125668719 0.5378785802810812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.0034431190908202 0.4417029765322511 0.5365669429238042 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.7763428439623670 0.6613422938636653 0.5364636923447720 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.9919442145131021 0.7706853138493199 0.5376463539559410 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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