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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 0.0021944157536311 0.0038014573240804 0.4041796616816120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1064175459002406 0.2160026323556771 0.4032126464864126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2208242037895085 0.1029256165076082 0.4033813266220487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9899923315713973 0.3273111234233547 0.4067936596830271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1112782527381918 0.5545494630386452 0.4046297351784265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2107907971935197 0.4344992522545012 0.4071042956972842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9922313219218183 0.6611965879906713 0.4042319290756767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1064865359495006 0.8834353792138565 0.4029039230066729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2259847476860557 0.7771712995722952 0.4072124250905869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3297179533691692 0.0033946369821557 0.4061732142252499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4430204472741490 0.2251352811749363 0.4034618536390159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5563471481594721 0.1022018874882424 0.4037612741135553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3321414402376875 0.3238138428385083 0.4061068373599316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4459564470954849 0.5519681500017973 0.4030815242452656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5555672559025761 0.4453194018565866 0.4033214092681924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3264281877277234 0.6613179092132934 0.4060675535511716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4469390342831349 0.8836959240264398 0.4020805006518547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5558379021713935 0.7778462270493705 0.4055476821452371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6627159631289457 0.9916443276338344 0.4059049087888621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7813941551653046 0.2264070143917440 0.4043636182467132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8904327394983360 0.1045975427266892 0.4060965305206435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6658594277130315 0.3264369788822729 0.4064759298224873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7775874329584415 0.5497213852049938 0.4020639540980547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8958857118747672 0.4479968182624968 0.4051828329014373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6688341688935465 0.6637482971951721 0.4047092657675164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7699882017882709 0.8804951039696587 0.4037631291338331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8789943370391912 0.7708097658436731 0.4047908508365248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.5608857223731185 0.7768568636244662 0.5959556212617801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.6632736568077572 0.9964923525653552 0.5953422197344459 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.7817032167824171 0.8922983767243372 0.5955428845498399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.5520590186319003 0.1074845092758522 0.5959799177681651 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.6690637462857481 0.3297723048083024 0.5949775432494874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.7849061469282238 0.2314934945829202 0.5930730880746463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.5538426048686530 0.4493901552023098 0.5939363784686509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.6707240929197428 0.6630571962331139 0.5947403471614026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.7787422469255328 0.5543382685885568 0.5955280747014235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.8946358308775360 0.7794455011820186 0.5954343087799109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.0052430911643372 0.0041864332069288 0.5943824432348956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.1073717172618950 0.8861130375382850 0.5959664816350275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.8888568260043782 0.1180424370716876 0.5936316926667806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.0030644311539703 0.3342866682277068 0.5960580781140449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.1114501461267368 0.2205671650083167 0.5958764143118072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.8947527504105502 0.4505240425368927 0.5934773937737569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.9968995982848827 0.6646902444031177 0.5967654232044758 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.1109285796040854 0.5571281185480941 0.5954987079942375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.2278729812781513 0.7831005194054689 0.5935103847402756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.3438283186723634 0.0079033252896527 0.5973300337551983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.4421631142085400 0.8846295200450127 0.5936000656640463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.2223070503749443 0.1143374019265110 0.5959726230772667 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.3331432169968158 0.3328488540002932 0.5962672420335376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.4491868425513273 0.2184412632776073 0.5950692173796750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.2263330701499055 0.4418405999659166 0.5955893750334813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.3322384450485238 0.6748147870740188 0.5975461830346905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.4516824940646472 0.5577801621441725 0.5945969294728127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0045024906789634 0.2254402323787831 0.3923294881464158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1053532224828506 0.1121090294532603 0.3937856826047724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2208902105745911 0.0040509712484649 0.3938158807129464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9922183062004982 0.5496729421317662 0.3938315765312846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1020129587685024 0.4385547274692803 0.3925862853212425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2257069416231344 0.3288982273750680 0.3942882080280594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0000200817070854 0.8893850344545374 0.3942476155854214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1110884920941478 0.7768017318258991 0.3946852282520046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2219896471989015 0.6590783452693454 0.3946352863462074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3347755036754041 0.2249619079578439 0.3939911595439555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4353789618419582 0.1053709388222201 0.3937261064236887 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5555663347143225 0.9984998579579866 0.3938961310718501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3323303732012275 0.5511263011543853 0.3932576260572030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4383067918403238 0.4399291626865567 0.3922599295924396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5503465355780103 0.3343501642883110 0.3922286078098254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3266969400657099 0.8812017763261181 0.3920813195535930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4412446566383239 0.7717129682769684 0.3918389355219156 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5502645452424367 0.6652955380070062 0.3941770544754897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6724955881341056 0.2251839601950271 0.3914431480316472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7800751423826403 0.1114515685972522 0.3926170650479511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8879888201669255 0.9930307679861425 0.3910401016240619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6604694083439303 0.5522075967105602 0.3930257869377196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7781017251814942 0.4412119052704058 0.3928390253763983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8812837792626201 0.3307718370850936 0.3938318603141878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6595966970480709 0.8889567100400161 0.3940364193394884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7792914591126527 0.7723289596906583 0.3917770715499306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8910155852339454 0.6677612982065706 0.3923058353351413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.5565800049786125 0.0056310319721230 0.6079043796179523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.6675108906316519 0.8867596105225263 0.6085203594452316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.7809550883096191 0.7865867874290433 0.6067180361787555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.5515707269370403 0.3341923065765263 0.6064496079907746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.6633607054278295 0.2176606819905633 0.6059651385189988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.7816505562102860 0.1177762906575485 0.6087654683052507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.5524908689634931 0.6653744853963102 0.6061611527582873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.6728501577742875 0.5593853688139986 0.6065951003161127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.7868165198356072 0.4512067554791652 0.6062225683686654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.8901336560328756 0.0095664909339787 0.6088186658225935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.9942534409325586 0.8846451532525045 0.6087244373562226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.1142581984284710 0.7859079042803172 0.6072994892793534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.8935748658134361 0.3324576305545389 0.6084721186666805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.9990505791379831 0.2236678426224863 0.6085866338744649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.1121959952031765 0.1208679710911546 0.6088473899665187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.8930840009404766 0.6731852732901499 0.6088805522267671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.0013926310314135 0.5647346795478214 0.6074228182288181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.1171230606248403 0.4481196189200979 0.6065758676284335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.2233710280522045 0.9990450000984448 0.6084689306323574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.3409202648672834 0.8932998515104640 0.6054651826707526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.4429142988991558 0.7741202640747886 0.6054148849677057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.2273678632045359 0.3328970718056866 0.6064361275811091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.3375662433041328 0.2213815056881949 0.6070675688133325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.4388896988271213 0.1086640335092773 0.6054097996286394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.2190999039183365 0.6639487671456729 0.6057510022104864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.3342198849997615 0.5629833281686032 0.6071652078826050 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.4408912948849155 0.4428035784999995 0.6052925591115553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.0997252292564114 0.2133171614135094 0.4351252440114454 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9954606372909861 0.2213787786512791 0.3700363827825016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1116209184995183 0.1028526657454337 0.3706785760626501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2205758292190980 0.9953257166090471 0.3720623362967803 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1093865895191596 0.5473155782007660 0.4349243002083659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9986674934243949 0.5572582147518621 0.3711844428812646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1095625240295397 0.4351390119741626 0.3706413342772075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2248834928187007 0.3312530602161200 0.3723102274537048 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1057947476606702 0.8901822501764728 0.4348962100091783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9935607375676732 0.8844801358681967 0.3701668250615802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1042579739112133 0.7658813623741305 0.3689974382534084 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2257548154309614 0.6687028744931537 0.3728608355589061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4359936395975507 0.2189314820473616 0.4320245918105037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3295025796027558 0.2233718930231512 0.3689768246847213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4372066119753202 0.1046525352057771 0.3723571527579269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5606680837923770 0.9999169020980283 0.3693684628894839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4463170157759100 0.5581467349090948 0.4321059098623604 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3214220939942848 0.5468018342459128 0.3703647796020584 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4447816443472712 0.4427753826259545 0.3692728925419779 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5648413112900343 0.3401941311680220 0.3723038916893067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4359500587757732 0.8816173671981158 0.4334363676573548 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3356083360743933 0.8922731602776927 0.3711931657837951 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4415130993500802 0.7681692994711410 0.3701435573299305 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5576148117779195 0.6728678055330312 0.3722877517269618 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7740664088959908 0.2222741846204516 0.4352454988314194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6559822319407521 0.2181038815480532 0.3705957068345998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7821590648827633 0.1081262252141436 0.3705311142620023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8917893365580599 0.9994912192011085 0.3690681921924062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7744846384112679 0.5500047572810205 0.4354220539943251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6559918320856987 0.5471806663994373 0.3705269870837731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7737194356406026 0.4352805870765476 0.3715383791117109 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8833297458924441 0.3283541409576772 0.3727647778235154 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7712067621938071 0.8884957725258839 0.4323823315653568 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6590357312224860 0.8933445774316857 0.3707756452448783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7720317403197589 0.7642917708020103 0.3702329443310413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8900791195841130 0.6686062187231961 0.3712218864659518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.6678696214590218 0.9984949108249481 0.5670104970766910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.5609804754059451 0.0062807089095513 0.6303450492588140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.6686426157378637 0.8867703564232290 0.6289099266272915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.7814324287821829 0.7828330565470385 0.6277896208677819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.6700961868531974 0.3353984878519405 0.5680577595186425 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.5499495177103667 0.3301215095726717 0.6293269898581645 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.6672298945594284 0.2220956424793049 0.6299471977955222 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.7765596761241442 0.1164397031413274 0.6298951567877239 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.6715494926158196 0.6673900649747609 0.5646393346562781 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.5569175452059716 0.6741535561741713 0.6280775329727892 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.6685770090495293 0.5508250265295571 0.6276311884088812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.7789030331748152 0.4539804348202017 0.6292914453863611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.0001315730822916 0.9961096087594817 0.5676354858171796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.8913247079358791 0.9998399339845027 0.6274838283039883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.0100714743919340 0.8909082792210616 0.6294450194108190 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.1108657168912935 0.7785844724455837 0.6297736904189152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.0044949319394413 0.3420901926798721 0.5664460963243249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.8802854252620912 0.3319706943924486 0.6300758055551675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.0040622586520550 0.2263066232472032 0.6284982798520742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.1144191839495179 0.1122228129031929 0.6306165303615621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.0006041821786332 0.6640910741765069 0.5655741047544701 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.8914880304481828 0.6699558890933390 0.6301528851719037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.0056092552782195 0.5604345683364069 0.6296586596647865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.1156717515954712 0.4523151825354426 0.6309063201054793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.3363004582628240 0.9959087336568233 0.5676404755304428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.2165704944747082 0.0065102031577052 0.6284911601726000 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.3286155626866084 0.8844049037541628 0.6286637001354697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.4502863183879239 0.7821653965412618 0.6290523264991537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.3280540203056631 0.3324138927154587 0.5648268183881542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.2176881558390352 0.3301333493884429 0.6298910077023659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.3385724184696954 0.2186668749205005 0.6301649535847719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.4488150068507145 0.1192760289533483 0.6282651725917814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.3402517859167966 0.6754429637254148 0.5650026061016554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.2142954108454417 0.6620234889028642 0.6294322123958591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.3391488552948777 0.5524648910691990 0.6311114728682183 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.4496419071104969 0.4452098049702767 0.6305963976374894 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0051808826179124 0.0005339449923198 0.4599056435644408 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2291639007986205 0.1146557249038374 0.4586511356581189 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9967975577807835 0.3353978046577406 0.4612528805436314 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2198401322020060 0.4397669443933530 0.4617225136019687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0048016569857538 0.6689978140204627 0.4601293813361498 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2149253598749995 0.7723700808454378 0.4590192764618570 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3318529303289751 0.9910985026055522 0.4606952616813889 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5573882060252341 0.1085546680975800 0.4603531497682585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3343231839229509 0.3325151554304365 0.4589576983347846 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5518049312127415 0.4427099892616471 0.4598940487545848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3302314277091080 0.6701627670142292 0.4601220149813776 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5563871491939525 0.7792578357145734 0.4615505651536874 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6628514908069479 0.9989048206594473 0.4583753523530412 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8811373792190130 0.1060193519847895 0.4596336315965215 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6681956928378519 0.3289684110520523 0.4588058554232805 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8873940810301064 0.4383853932844432 0.4610530080845732 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6577168175659108 0.6619435681921934 0.4610925427139048 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8859138917095932 0.7818309133278736 0.4601225987057902 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.5596888425045761 0.7869371520034820 0.5399245514637019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.7732461491437828 0.8846109435417168 0.5415669526542506 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.5521760878471472 0.1081467360223804 0.5394437388637923 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.7849823031341506 0.2290930193826699 0.5389704123851251 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.5620306516745743 0.4472385755448815 0.5381940321540043 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.7853337865028206 0.5641605336517468 0.5385160483591994 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.8865112132177206 0.7768066651580087 0.5389419478928648 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.1175114326837355 0.8943911477223405 0.5381510266952048 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.8963310721343989 0.1133001066257570 0.5384544548041492 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.1181995632956483 0.2319671714782689 0.5389804173489131 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.8867938189940104 0.4460282453198230 0.5399781502816896 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.1098657183185044 0.5612628117621160 0.5390727580307449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.2244069893461969 0.7806839741092103 0.5405052971535932 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.4510683865428639 0.8923558998520471 0.5404483429234870 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.2225772956434338 0.1192484414720364 0.5419123807586882 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.4490614743080513 0.2256930765903188 0.5408171046536198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.2190690173219948 0.4440574597483781 0.5418431382275170 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.4503084618613551 0.5587469634201487 0.5416141104278521 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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