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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 0.9922462164726904 0.9981386335706321 0.4065294139789825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1122090151990027 0.2279377850011227 0.4051301347657830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2193601842687826 0.1125912101451241 0.4050254588488621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9992613224604546 0.3401790408234708 0.4069162318754209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1155309714168518 0.5633080610115576 0.4032409095981562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2193079383710415 0.4439283687503194 0.4066652839103141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9941389389121994 0.6667072048102473 0.4047832246341103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1036322005587547 0.8873947772331021 0.4042481480919231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2190898834333213 0.7818449613199733 0.4057463943355383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3352484670763001 0.0006388890353885 0.4051842962061757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4472270767508364 0.2253761011889470 0.4027759555497780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5492680821617953 0.1076543294533254 0.4043149166000133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3379260909506774 0.3413367467947626 0.4067774104536760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4448379626090752 0.5534338886768295 0.4053038521294091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5517848595416845 0.4512345716625874 0.4054206707880785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3342746751027637 0.6650655577753140 0.4048470520942878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4482169267158114 0.8929709429835149 0.4046274730675375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5609494587421288 0.7804081207530843 0.4073298845549532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6709016759223112 0.0089097929373165 0.4037693163053007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7826288333432178 0.2305774478349936 0.4031791318740858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8878192836939663 0.1120713406636719 0.4064459301428306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6717287506385884 0.3424533008687449 0.4052812784896697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7745221254750209 0.5599558463723775 0.4056937210180184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8862737066536173 0.4491453211895661 0.4071468520020293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6672538160074630 0.6735185390388105 0.4045594269976025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7797818997784172 0.8853296957316670 0.4044825314854680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8875392365970297 0.7850443729759748 0.4043839497414634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.2240118223868579 0.1147920861978952 0.5939971845224767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.3267172875608148 0.3261757910012648 0.5955412755152230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.4456633422276820 0.2190545490439595 0.5928917952802144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.2186409105184463 0.4389614187891946 0.5949988452963890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.3330504519832350 0.6660091756868557 0.5980117131686824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.4483576812214049 0.5568326263194572 0.5924002843765480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.2235116557605051 0.7722957834425637 0.5936665661680030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.3291509353781151 0.9929688723199772 0.5961513854164923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.4404960504257605 0.8842760379224871 0.5927634244973174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.5536415443565270 0.1109224240968291 0.5949304271832392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.6695495932349259 0.3278316231142001 0.5979010504864180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.7798206295446320 0.2254008204269903 0.5932693515473842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.5510291247776323 0.4357993054922210 0.5925907895476022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.6702920117719983 0.6701581453840671 0.5942582476381003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.7737033132856362 0.5509224520578890 0.5945851551038511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.5597868552564005 0.7777786765057169 0.5948532158463614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.6633532007507174 0.9974840316537726 0.5944801556706770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.7803650411583078 0.8871347390532718 0.5929336202267478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.8911075486779380 0.1035377175796745 0.5959934189650921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.0025735349455082 0.3280980982417906 0.5976229280381480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.1147461823900703 0.2163316974373624 0.5954124522913641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.8959434196781340 0.4460988178255489 0.5933473652035777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.9965992605719687 0.6633614279005952 0.5956929558139339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.1180333413183951 0.5554680138384013 0.5937764014686631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.8849333687482482 0.7690102610198876 0.5938980909492672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.9952283769174964 0.9977605854914074 0.5976171871597195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.1104377465357966 0.8924311497856622 0.5959421641558778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9956582075113029 0.2222038152444242 0.3913116540047299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1152677054963737 0.1099295707602187 0.3935017385525583 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2182248222223949 0.0060340914582055 0.3914406828133438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9978602459555463 0.5600740339025922 0.3944244530515668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1107726574367012 0.4458517096824643 0.3937056290380460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2244391070884521 0.3380383752940816 0.3937128752639375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0049897612713752 0.8908369857599889 0.3949482702800263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1131481008922618 0.7780663863910825 0.3914735329366525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2301650605731200 0.6761350174115900 0.3939119609080576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3321207135179775 0.2194877751512089 0.3935437372896322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4455515317018339 0.1187223864296541 0.3930916952026491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5611157074553161 0.0099084943446849 0.3944045099439013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3333609229739429 0.5521189278096346 0.3931309125183984 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4465220301591005 0.4432794793375505 0.3922269774237759 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5642393040241804 0.3414371441065885 0.3917709641511939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3309558342876084 0.8972238567962447 0.3913730945572462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4423550593282507 0.7837014969490995 0.3919806028388284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5568041279898356 0.6753957078325805 0.3914465003122429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6680134631272414 0.2227964047554023 0.3924523716250432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7793689609749020 0.1198914083508659 0.3942336144905044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8956102777030609 0.0067123451576167 0.3925159725050505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6683821509793049 0.5549254353903600 0.3913842332342607 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7790040076736587 0.4450098401948448 0.3949290437118261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8839567115675960 0.3301048909636171 0.3925661408977935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6714358876083509 0.8990670782063729 0.3916758533028527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7840848987202620 0.7811361618851959 0.3918256679922456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8843157052228132 0.6639653348536440 0.3935759175448523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.2213318892260843 0.3242701612520095 0.6078793249433398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.3307515213664736 0.2114931439740641 0.6058742915845002 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.4521637867944551 0.1125729694717532 0.6064651318325790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.2300548867898641 0.6690429867597532 0.6058071386290890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.3368192106628154 0.5517618451128093 0.6060911818817361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.4406122647327634 0.4375894600382814 0.6070204451052386 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.2236445399578136 0.0020951840392818 0.6083129518367891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.3316938592815367 0.8821272823400200 0.6049591245275262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.4508891402186012 0.7769107737593043 0.6065352319442666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.5499160874045276 0.3319239997377029 0.6084940029870832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.6717716278756808 0.2186320786822677 0.6051083723205807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.7749643937838500 0.1129836804178737 0.6069365572692881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.5522977222005554 0.6598563616416356 0.6074491920820023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.6703645037882329 0.5550368035428447 0.6067615609326343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.7758942139931205 0.4427922003234263 0.6053227064137312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.5526266697398565 0.9980753238773029 0.6065891520838304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.6647776585920245 0.8904014667207382 0.6055217841232099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.7811923796044744 0.7807531077950793 0.6068397552224403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.8894429598057022 0.3360321852911829 0.6061421064933894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.0033741186865436 0.2209419250393304 0.6062579596918587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.1084479760240800 0.1140292675999826 0.6065265673565431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.8880414570949123 0.6574383866222679 0.6058461201818918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.9983525444491889 0.5487055108385808 0.6050014484066977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.1142687462255622 0.4460829065475661 0.6062550878702944 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.8820503862409297 0.9973398302807051 0.6066361282247308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.9968027779041496 0.8824760089650892 0.6073818489727774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.1131802725474943 0.7809495148987488 0.6081007411607053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1101664191554610 0.2194674240966343 0.4323282422858529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0042213014146317 0.2297840511518389 0.3699231745633320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1167689362467626 0.1167600817263885 0.3726889837360582 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2301108482464334 0.0045340237114851 0.3709525558022175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1161775090909572 0.5614495754688088 0.4347998886432423 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9982433005348879 0.5660248234516304 0.3730328901533201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1078161378954876 0.4405695452180870 0.3728574601408116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2297012630450463 0.3430203681464981 0.3704448282378824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1180845231909296 0.8936918728708867 0.4352812573166815 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.0034170478050992 0.8975659010093505 0.3707663071569640 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1106922440584084 0.7824817375605664 0.3707710334389268 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2237657276042431 0.6774193715786364 0.3724174530869444 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4399899413609495 0.2212080319494856 0.4320683898063074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3266274682915971 0.2263039229227358 0.3691650269703921 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4354132181012998 0.1049638171433131 0.3724645385850359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5617942696150325 0.0116434285970346 0.3717077621014731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4436149578974635 0.5551092397628423 0.4353909196783902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3256269616796842 0.5593091292105196 0.3692995745889814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4429317645085509 0.4472157281841920 0.3702177550754225 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5595585090059283 0.3396409884885603 0.3710433682333409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4389027815127325 0.8855129536988401 0.4335018016787381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3331528551672406 0.8998322160669449 0.3691857128374762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4455014966545092 0.7743449440680710 0.3702521331130657 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5620936149977784 0.6775095846953036 0.3694993363582544 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7723314985717368 0.2228885915095117 0.4332541609412324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6661511530029683 0.2209045472537606 0.3728594335691418 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7772554644219279 0.1047997703464916 0.3704803973788723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8911108588361650 0.0007705923581929 0.3707673223676587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7738006784155480 0.5584242267117838 0.4319920757207168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6600264178833167 0.5559573750718390 0.3711770889198679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7752184715509346 0.4389604605169256 0.3704043606828227 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8963855347680332 0.3396649313353517 0.3714901058902139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7808698622468844 0.8881509212672259 0.4349928287189859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6607535357021084 0.8966181415944657 0.3709129441871869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7766223236004011 0.7765038810701006 0.3691856790317616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8891985797740179 0.6733982876263658 0.3708528997012169 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.3335161584973098 0.3304328646738159 0.5677216349347947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.2116680003291354 0.3258868145220546 0.6291463414733215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.3303466056089945 0.2207610070716744 0.6285557612110183 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.4491155617272360 0.1180244542394583 0.6285160766366030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.3293798752258782 0.6685685159431630 0.5668130467087698 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.2175271526433858 0.6573984304697743 0.6285679351858717 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.3297984277884751 0.5468369837311849 0.6300104137618174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.4401130201166648 0.4386739194920498 0.6306425336060072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.3380938796285359 0.9950936265741886 0.5669292917769158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.2170508473843302 0.9965069875125753 0.6290491288904675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.3315111411477000 0.8819941814165922 0.6308906587151742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.4482517105438630 0.7739609643607589 0.6293696999675206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.6702909576976885 0.3367732228249060 0.5666741037828129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.5477946651284538 0.3346078975932763 0.6278801151884541 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.6706689956159358 0.2154429495899200 0.6299457882538682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.7876008587273606 0.1141467037362248 0.6287081132138586 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.6648916628811933 0.6585238793129177 0.5658864738840063 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.5524788446779133 0.6628356314308979 0.6303276014693623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.6617367628771641 0.5478231169942368 0.6272111576864293 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.7849768217662877 0.4502708603754618 0.6302974684970848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.6685432004754965 0.0013817920182506 0.5674320599486697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.5455542421172942 0.9955337668750600 0.6288506602527942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.6654386593677551 0.8759142272978392 0.6276491835625333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.7784108233920433 0.7712129571978259 0.6304365767775816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.9961039866735668 0.3279862349402811 0.5651963963263086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.8856974261954155 0.3336554493000411 0.6271682545914719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.0028445770308170 0.2193233569871195 0.6301207861456193 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.1160152057398844 0.1044634326555933 0.6304028264993320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.9946646447094082 0.6645889822481088 0.5642130937570997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.8763456285485106 0.6578856697810246 0.6296733674387203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.9942717048406142 0.5456621864742560 0.6289578122610938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.1135407307413641 0.4496970591449246 0.6284592146089450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.9947897230426399 0.9930242128119831 0.5675524287654838 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.8797225714935724 0.9913631167444170 0.6295642989874950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.0082594532556187 0.8885452725040538 0.6271740492539820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.1192795737351265 0.7837828212383628 0.6289149583683595 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9982735395384417 0.9977478897269771 0.4610823353929748 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2237377654493949 0.1118450025122500 0.4591476950669610 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9957749455192194 0.3382040625630411 0.4603435476729317 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2201738700387470 0.4468696534946319 0.4596996422640585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9911536614701613 0.6634661089097997 0.4591319525744982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2218237499555561 0.7863246007297859 0.4609022512886791 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3417541109316231 0.0098101243172389 0.4615367654353985 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5581833290304231 0.1140476217986754 0.4606741066447930 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3348708544622184 0.3417720045376768 0.4613208437780839 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5577702057117089 0.4467631803487822 0.4597370030176107 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3323549700730703 0.6764351801880394 0.4623165461543242 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5553366187992791 0.7881805329029364 0.4582810778004615 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6662790163423551 0.9974462087204766 0.4610538238167278 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8862012900400146 0.1160312623614316 0.4586096668659429 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6687268512142158 0.3423346715604138 0.4587418492565030 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8905903325302863 0.4443144457540299 0.4600905624922670 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6667484117070228 0.6715040845140586 0.4585203376339286 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8934206023503319 0.7871523111940942 0.4615403207054590 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.2245722602256613 0.1085896909166214 0.5389042228418645 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.4491056906889836 0.2250716041153784 0.5413775975873636 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.2221792203774360 0.4377662297318153 0.5401510691542959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.4454320949494447 0.5451276266391678 0.5407053504385911 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.2212207017301907 0.7809090365036109 0.5400750478242745 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.4413149279674758 0.8807305090907912 0.5386314333165747 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.5596425387175350 0.1139233564026119 0.5417729642159242 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.7719335414953468 0.2139259832333545 0.5389070641716852 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.5522077032422997 0.4473448122102390 0.5405193865421812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.7790885523262592 0.5530649523266795 0.5406989007705844 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.5550131532425736 0.7695403495572655 0.5378432429491560 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.7817630556165348 0.8923071385129842 0.5404239171805781 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.8872972926661038 0.1060875334625009 0.5404835715180188 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.1066575972414759 0.2160815224667451 0.5386925509337034 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.8853448640112295 0.4383720519550846 0.5386847634138811 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.1109575033618554 0.5592339410041302 0.5411015759586942 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.8886692363002385 0.7783638188441063 0.5398378585041443 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.1037994620631468 0.8786106414727913 0.5409194370336349 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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