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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 0.0020001528467660 0.9981658637208275 0.4067311144880236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1174243352761919 0.2276591651920256 0.4036276364479736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2181875818191996 0.1146514506824661 0.4061645096790275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0065202431039728 0.3382449069042285 0.4044109517226246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1057190151617884 0.5503803850584369 0.4022174573670103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2223884122879713 0.4464918564830421 0.4052408891062593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9945012867956535 0.6674880443851726 0.4055619884093458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1201291703207682 0.8956248781685967 0.4033714780027530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2241702337977068 0.7739785282132324 0.4056387318940831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3308966650337434 0.0058496589729682 0.4057491676890133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4447367670447989 0.2173772509296857 0.4024513312333209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5544582536876662 0.1089022723865000 0.4061204167746311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3284124314064553 0.3354591380528205 0.4041161539869353 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4465729422523930 0.5557768034204713 0.4034085488772727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5611148429874107 0.4483410353443711 0.4033037082231462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3357962068143678 0.6637902823595307 0.4059001919366296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4508207738850248 0.8934998795278351 0.4032515318683537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5576827111715178 0.7717400253475395 0.4044606517299152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6651178711848933 0.9932600127856018 0.4059029806361442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7770105469249352 0.2262761446312932 0.4048632776714843 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8931653585055495 0.1150473880312903 0.4065540117370980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6748913142615159 0.3372364648092518 0.4046262277253216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7757284309469490 0.5542375904663153 0.4022522685271551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8922759270796238 0.4505381969826835 0.4047525149105924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6712163992644448 0.6637572364336468 0.4069681542853782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7821649729355427 0.8909912157674421 0.4029066770130100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8824036044910843 0.7769491639832851 0.4063665556565940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.5587003278296840 0.1140645157888402 0.5967530965821141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.6610853583274040 0.3340272208106025 0.5972685785843920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.7798897506197977 0.2213066197341597 0.5937916143776497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.5475272524159039 0.4374849100079626 0.5952453084149497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.6626640261685520 0.6702340233489054 0.5972600481267516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.7808645316574817 0.5564843415132694 0.5929237348935988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.5505438332380022 0.7705035096975938 0.5944893169214527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.6709041912237295 0.0066125993188290 0.5955170643589662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.7783425386458733 0.8938599817227857 0.5949518223959147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.8839808371680806 0.1094451939467155 0.5941875209440144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.9950679080817034 0.3287437751637571 0.5971779103631980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.1033720022403406 0.2171455691268543 0.5951931016237505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.8905256412038353 0.4398807589484838 0.5929401992832919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.0006584979670865 0.6666726900649876 0.5973106742391500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.1062927225936737 0.5540906783890681 0.5936074843461276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.8833585552930483 0.7769479892984280 0.5936863317916312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.0051771910162482 0.0010472733059762 0.5953738188917426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.1043280738269233 0.8832988741923208 0.5949251855910148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.2240924474303480 0.1146635977930035 0.5967909819841443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.3353045742681506 0.3300993656787695 0.5966062941817704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.4460101811449131 0.2148684868404774 0.5943596905053701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.2152013830486961 0.4420282388338103 0.5967433684168683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.3347885711318883 0.6599362808164765 0.5945503000196694 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.4393322977211772 0.5524899627743179 0.5963959810209225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.2189951688092763 0.7742706751657914 0.5931400059849192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.3302124819597571 0.9982623801826654 0.5948711005286784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.4415324664833160 0.8921000749440244 0.5935184505474619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9945009840456559 0.2196841440078707 0.3919179197868284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1104518064093692 0.1043367924157939 0.3948028267351560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2251939962320027 0.9942667054976984 0.3915621808574731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9981824963992030 0.5588328087678641 0.3944950126210309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1134216218304140 0.4481852276427880 0.3935941158428164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2234965940441620 0.3289098537633403 0.3949155480829438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9959036635895060 0.8900797811646322 0.3928202312632612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1126107203442432 0.7807220423169831 0.3948914072428089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2164324190500763 0.6617618311010042 0.3936140359253443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3386207420879764 0.2229552235093227 0.3918810810936087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4482984827490988 0.1140998507361687 0.3927520446679043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5534048398031679 0.0030500930537665 0.3947241287295229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3292372228956435 0.5555299842966598 0.3942707574952437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4446376174687695 0.4430195654848420 0.3909657440682093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5485819632494475 0.3299904353511863 0.3925048946247351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3360941284673828 0.8858453663628651 0.3939599858639109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4444103109118865 0.7813765611906743 0.3917547747977466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5622459581147662 0.6690224845660865 0.3918200975765023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6576333373143667 0.2161224347952127 0.3921162285337387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7821592591676907 0.1149161673859908 0.3915152667992893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8839984765639941 0.9942626373081968 0.3909702419471948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6631026354253057 0.5489203102839516 0.3948948510774386 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7789087960418698 0.4429085013195129 0.3917238776766525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8945023507001230 0.3383366548767996 0.3925375721066191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6687053749526258 0.8838569008206270 0.3922727776290696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7761389448970822 0.7763404505373418 0.3933667011162042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8953757658202699 0.6742016933234021 0.3916440625843945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.5554336679954676 0.3393448159291462 0.6081581074270487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.6677894494414348 0.2240695119169183 0.6066404298364809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.7807192589342798 0.1061567694001354 0.6062231262183060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.5585518432356340 0.6667427684205324 0.6057930499276662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.6630155510746116 0.5588547852768364 0.6061853910383393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.7823174566861869 0.4411418778312643 0.6052657067060754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.5603052553559408 0.9996411580006109 0.6058262697184034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.6650767114791561 0.8842752908004401 0.6087492354444606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.7758815051387797 0.7713432563970845 0.6089695565528753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.8900631397755273 0.3395679037827120 0.6078434081681143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.9969013544647396 0.2275326745633741 0.6088736967550482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.1120319700175071 0.1055549747893440 0.6055788549003208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.8815321951555363 0.6652007097977676 0.6052440843221341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.0048375960500753 0.5617065614489902 0.6080688979859534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.1076588820327803 0.4446998114293479 0.6058556012078586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.8858165536555883 0.0022676973310327 0.6087597785632756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.0001987127685899 0.8928270624430907 0.6057228558237666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.1051320557496463 0.7767879105963249 0.6061374131405789 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.2280014636250036 0.3352882093250153 0.6078973341321771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.3329417669055624 0.2252606822966411 0.6062200947559676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.4402488987889758 0.1041722740447563 0.6063321233882456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.2171920019394558 0.6642432580366279 0.6077673321331959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.3384625178617951 0.5588141117972675 0.6059878595053301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.4462613453074694 0.4448831996660331 0.6052781149408589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.2208627140727205 0.9983981219541287 0.6060582210823618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.3273321902085055 0.8825784099082216 0.6083964947601825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.4497204489529857 0.7824620263071964 0.6075912822396835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1123329425577884 0.2248276915214429 0.4351116630969852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0023054783675586 0.2229629015548289 0.3710031717281591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1143228325397850 0.1140783562149735 0.3725802335507037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2274051914507755 0.0056734856431247 0.3701415661620823 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1135498386756292 0.5584778435717677 0.4326411333700848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9976704216786674 0.5613411858470465 0.3713257463152505 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1065094926226713 0.4401345282606199 0.3688502803997347 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2241883448204713 0.3392023922482650 0.3697758921246206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1174011182211567 0.8948769448391828 0.4327812897471447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9991799404860996 0.8869457938717570 0.3703039020689695 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1082312258296267 0.7742806013162152 0.3720674170248668 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2316876616454916 0.6730846116117355 0.3710346896930860 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4468494904920324 0.2196770470904237 0.4348524055989544 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3263307357941233 0.2218362188021930 0.3726823757518434 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4470362803991298 0.1073385797265061 0.3706465487086239 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5607054206702352 0.0044854145880622 0.3691205791794168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4506536152081775 0.5561694354454567 0.4349275617683356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3299259706253082 0.5561711786750738 0.3704202445032855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 130 H 0.3295482759931441 0.8965519274018124 0.3691859793039042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4466862237508192 0.7717094777161839 0.3689774615951179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5517891365246619 0.6655380073071011 0.3690894957661123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 134 H 0.6593709066166934 0.2159749496328912 0.3709011260202101 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 136 H 0.8909402078032561 0.0078730012755912 0.3717252503007344 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7712408504194777 0.5540495072090229 0.4317529376313577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6619468033160485 0.5579538387938529 0.3719744039241208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7782174759082240 0.4432288645727398 0.3721358607438126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8879828819761786 0.3321359305558762 0.3706094601951970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7804383616476789 0.8830662825323220 0.4318692609050432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6562157615495069 0.8859110462509809 0.3715317422949687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 145 H 0.6620756995242619 0.3349880449321579 0.5650964969322760 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.5510309798459643 0.3268027152179914 0.6306387842124546 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.6633880149216512 0.2172953662235638 0.6285113480387935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.7838214312321276 0.1194346328341843 0.6310975607597392 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.6634852780829840 0.6667090326893285 0.5669055365335154 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.5578037676023662 0.6725280461987454 0.6309063342230995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.6637553547694706 0.5498572765734018 0.6296751161298012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.7778912753923144 0.4476986863201304 0.6282310953940501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.6652222199594945 0.9967131797284362 0.5682417264815804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.5583610178035899 0.0055364724934530 0.6310670389111774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.6595049718523096 0.8803560674628358 0.6285238482990274 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.7789761297632907 0.7875375913461236 0.6297204591448322 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.9949229166229404 0.3353046600256971 0.5656710122735916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.8891857060585250 0.3306457468448996 0.6276773434357071 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.9920592448567955 0.2141740224557835 0.6293475660795029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.1108335567284781 0.1142586216118119 0.6311272842043646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.0086956185950545 0.6723490910523892 0.5679743259622543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.8897302347889057 0.6692934711852573 0.6306397956424182 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.9961653249853305 0.5536578364309810 0.6289300344342439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.1110709783045921 0.4451160387188063 0.6283472077090138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.0051474212419307 0.0066748585816785 0.5661352656982853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.8862951931755542 0.9954734655576319 0.6282427284101650 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.9933527991949288 0.8793481791158489 0.6281216672757501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.1129498086663265 0.7857113924795140 0.6287580079743192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.3337054419166292 0.3329124002096502 0.5672081572924861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.2178507973032486 0.3314883822916238 0.6277210766493525 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.3346606925622521 0.2207934208709048 0.6297304421877833 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.4491848424097654 0.1189447697672214 0.6301271918139149 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.3300352575274588 0.6684319869152626 0.5682815597426605 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.2167908395037345 0.6619629463413661 0.6302209663582264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.3306367242798815 0.5523993814222731 0.6310195916791735 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.4508080732306114 0.4477668998031051 0.6299156625245237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.3251102104401850 0.9925550015124613 0.5677312742548625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.2234983983851154 0.9996801207211026 0.6299283071741895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.3378500020183731 0.8852879210643152 0.6280520992393022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.4447574500189204 0.7803843865874021 0.6299547440027381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9948917975926618 0.9935660746083465 0.4599550550481390 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2231183278235870 0.1060800311521354 0.4593522543239383 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0079772171831544 0.3400675707308639 0.4584670045524497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2152065733863475 0.4401981109882641 0.4604176074915208 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9958446542961917 0.6651571172498891 0.4603591222649090 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2222337504525300 0.7745484891473914 0.4598192616077866 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3310401891521398 0.9952209535932136 0.4595872886984484 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5516884602116728 0.1045985117575790 0.4591561258405686 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3370491899231006 0.3347816467701859 0.4608005695104868 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5609331542760432 0.4440596690356286 0.4580880763542409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3343189669462642 0.6693722194261538 0.4611718066171936 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5538384928252191 0.7725284022540624 0.4599263572468230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6662095334884000 0.0064099885553215 0.4614695013666942 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8851006061499355 0.1111171543461456 0.4596562827440442 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6672666949366874 0.3316038575490289 0.4590043725346771 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8954372679619953 0.4451259833931657 0.4597923447369100 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6679356959316856 0.6734642812035146 0.4586332427819359 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8957644342661746 0.7802582912028255 0.4609153621981265 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.5541278903717335 0.1078138119699844 0.5416915284543977 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.7778832537011927 0.2183058132191600 0.5390020127535808 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.5510448052935630 0.4468954934652590 0.5381669828330878 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.7755784278197460 0.5527340906125665 0.5404358936567759 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.5491795072899841 0.7773640983138443 0.5409950486788845 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.7748608810633018 0.8938082198167455 0.5386261077409559 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.8961727360275102 0.1155232186578790 0.5399777456597039 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.1098036890443660 0.2177582177124938 0.5380670610727981 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.8880281027890556 0.4491335166575052 0.5388077655752789 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.1143188011325295 0.5586071909074016 0.5393727940401740 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.8867997632689789 0.7794582032661986 0.5405321577720491 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.1124015739140135 0.8916300301382174 0.5392486465781294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.2186620611432553 0.1101739969510326 0.5386530867163656 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.4417981398887874 0.2185667069641538 0.5405918946751654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.2193321923031995 0.4381010597115969 0.5400433948891644 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.4458288738244722 0.5495957121429953 0.5415003713248270 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.2152151521137263 0.7710096633996248 0.5388555061675826 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.4484024029684092 0.8939826145296575 0.5411184488498847 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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