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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 0.9901108309149460 0.9923294158945059 0.4057229021993325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1086781499511734 0.2194243967083184 0.4031401115387507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2167663467928453 0.1127540490918917 0.4064568865447722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9931765848410946 0.3298065404208820 0.4065392540440448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1137315554398216 0.5569963856408408 0.4048473635357752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2256558984046836 0.4482591464432815 0.4043586332583881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9929090900647101 0.6683165857155242 0.4058181407860452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1127746634835851 0.8861650826399248 0.4036626235394140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2181264094883064 0.7805446080990071 0.4047995619180383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3342798406679536 0.9967157995668074 0.4075083902863802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4400744495858175 0.2160841543246063 0.4046703531541402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5556938634580134 0.1066085293447961 0.4050062506782118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3363458204272049 0.3340533579539191 0.4041960916999620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4403506084635969 0.5505829964519064 0.4027071123288561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5492386895655362 0.4393177590995458 0.4053628162251034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3229283051989896 0.6608462909841251 0.4037672753146767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4409681078521506 0.8841147071512820 0.4048400838389966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5495726807773865 0.7748568698725083 0.4061236943164674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6609029368762557 0.9958834952555065 0.4044266924491287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7778517625986148 0.2257670266443425 0.4057594257874866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8864673245921587 0.1149045213173526 0.4071813449785189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6597787538353517 0.3353228659247077 0.4039693240491217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7709228702171712 0.5571960125274158 0.4046427327153663 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8851635170494569 0.4448099947908782 0.4042619022525876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6605830162057917 0.6658049039992516 0.4055733157806825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7750943235228152 0.8824942080677094 0.4034261478237247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8907649203433381 0.7793006318947548 0.4060775693588826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6716817043058712 0.0021037050142533 0.5947957081283775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7782971244525964 0.2296269883128243 0.5943234677171012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8963286092746025 0.1105682451596734 0.5931913446073620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6637430844117566 0.3321800544658101 0.5952723389008739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7850575051706833 0.5553786933183842 0.5967545431502309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8959939155940542 0.4476153505661394 0.5950123465511797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6634497429007549 0.6639325499207188 0.5959959308928405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7802183597574726 0.8907536893989463 0.5975546165104434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8923698314532953 0.7733934577140396 0.5955325215991639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.0076843597721753 0.0065254126022274 0.5953800125817327 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1072802703983339 0.2189364845871720 0.5958390697948995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2232997755679362 0.1099930091765881 0.5924789372762101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.0008151629393179 0.3322661133131798 0.5936744455366416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1198405820711485 0.5604090244464524 0.5946977333857706 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2277557559033204 0.4466491515380368 0.5959531943989098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.0072425304852246 0.6712316845281660 0.5961980903002359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1124044434531162 0.8878506953368366 0.5950310455258105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2277809655903356 0.7806241400449642 0.5937411752775776 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3448036574024761 0.0074858981230244 0.5925300419958428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4454083620629039 0.2297478811610358 0.5954245838116495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5523540930671997 0.1088182028945152 0.5926142013760015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3306532575824992 0.3332001954128532 0.5947591725015742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4485917750784940 0.5570636380439804 0.5975144919801201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5560991079363627 0.4467530018519318 0.5930881160906281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3340371972695423 0.6606686765884618 0.5930999591144528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4429867053352368 0.8921927313522756 0.5973843838155802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5558911609737565 0.7806794921021234 0.5952295454006190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0025089866295743 0.2253917817612090 0.3919160589565339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1046338543694031 0.1134149929352412 0.3951699135418748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2214618832391175 0.9997483041505113 0.3941073713681956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0026209192666018 0.5575610211802101 0.3943672878293792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1062787144949750 0.4413439977730404 0.3923133116782533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2215189916155272 0.3303516960273181 0.3953224147495203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9899474253171556 0.8855124923988722 0.3914771444093904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1038604371497718 0.7725905167355681 0.3915573306676436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2210187142696139 0.6708016345153508 0.3916503506975708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3263601477374782 0.2144695756874078 0.3952470531188696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4442389459852214 0.1135970798348421 0.3939198512335770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5587897470395857 0.0023623248809756 0.3933329552899388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3338688452397718 0.5608426397759730 0.3950156125923482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4349511910690742 0.4402532551814829 0.3918875989073910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5500242861701932 0.3346418637439773 0.3936471731229097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3232617998538728 0.8865937298110421 0.3951872055584066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4419263622925421 0.7826769058981006 0.3941614735584371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5550222328776340 0.6714193810894106 0.3932154238976598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6625218520831218 0.2246210588292670 0.3952812350870573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7815032331454949 0.1105995287680564 0.3952520352648107 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8834576802548456 0.9944123334326175 0.3918350981618620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6670895661057176 0.5529978990148053 0.3926294704094245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7774780056031851 0.4478748668251532 0.3938339261634380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8864238936089788 0.3296712197203207 0.3918847145658452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6647123352612742 0.8930160568796586 0.3928199836103119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7749341130897822 0.7730805625357559 0.3942508908870955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8871845529865463 0.6667861447745936 0.3948113407438509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6701211702163513 0.2239238267282600 0.6071416983718810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7793540746975376 0.1132075479710191 0.6054441342704634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8855393899815960 0.9959556936090583 0.6052754792710126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6692394950698867 0.5566079625729898 0.6066563052804991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7801465224118870 0.4428319625898702 0.6079794445994051 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8961190150056486 0.3388984994491261 0.6058672089611952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6731218888159763 0.8962026988083253 0.6069252738032925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7801538566919083 0.7715708148634632 0.6058904650163069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8909020455983513 0.6642877643279316 0.6073851024431282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.0041858717609991 0.2282934388812468 0.6073471014335786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1097363896541323 0.1150168564108872 0.6073355523205715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2287468992892570 0.9974173103571765 0.6047388643821521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.9965566187144493 0.5527318207657989 0.6055452503605123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1096323680503045 0.4390666160818435 0.6070655158190883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2252098277934488 0.3311695168023289 0.6065516990580603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.0035955233927707 0.8861851766350760 0.6053425387347076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1184751155541582 0.7844607533996573 0.6069161838289674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2214981233554598 0.6667728824475986 0.6085757778235523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3368973267733743 0.2168381701999485 0.6080116308929877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4398945428145364 0.1070215472772440 0.6082490717363168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5553015591120140 0.0046835506849283 0.6057058826966955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3333719783107693 0.5497387764147820 0.6073516686538721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4443921851907932 0.4455135634772606 0.6054025152250779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5577335543801292 0.3285084283498955 0.6062823372085095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3299043531949671 0.8851846219633908 0.6069175605356834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4497860011057620 0.7741712008746676 0.6075125172852686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5669539808081080 0.6751656408999259 0.6055284549539475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1082592764325397 0.2155868764747701 0.4327986494749723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9972623214903017 0.2236263783050899 0.3725863224092937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1171197467201599 0.1137101768678267 0.3728233992087941 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2253692998010243 0.9970131475967231 0.3703522106053616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1165775013793163 0.5607071452500330 0.4328363237038776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9976962975854853 0.5552949923216276 0.3710107570020719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1001485095508691 0.4349163419786293 0.3714751836078843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2282689545104339 0.3385963049693741 0.3702183463906744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1083476308306554 0.8945913057010357 0.4337523799154160 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9955021253859618 0.8821566844297393 0.3714484451126782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1086822046471862 0.7663937759298308 0.3724813182687904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2312385191056242 0.6747648124859427 0.3731486524809807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4387529065795592 0.2243740384756233 0.4349006523405515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3257055723588722 0.2158152754453838 0.3728068466405828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4357472768491720 0.1068719025054183 0.3709098105000930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5604762679020098 0.0043763971589640 0.3719033298457597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4437904278446200 0.5544756628215338 0.4348599652735116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3276770803831864 0.5514493779371586 0.3702049845667209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4498302133797359 0.4456180207970611 0.3717680501221587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5610902621077908 0.3422527349401026 0.3723703443510493 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4401875132683691 0.8813128914618460 0.4351054700553553 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3317194386871137 0.8882639927592327 0.3710832263967010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4444097078533339 0.7784972363748045 0.3712177199883962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5562564558018177 0.6639942221756967 0.3726311697881445 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7777082673453821 0.2183759427071389 0.4331000999692496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6587613562579590 0.2181628483837929 0.3719269815095257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7716772377026393 0.1038554051777083 0.3724197428114864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8882350238936261 0.0097530917446748 0.3715465258303924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7755966655319768 0.5528219634561172 0.4326314693478120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6554776424605981 0.5558755091325763 0.3697981538435815 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7776888901052775 0.4394842594810817 0.3729964608268078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8959717330393777 0.3398643156071807 0.3696091874845374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7715556284838420 0.8844802197955925 0.4322405687394315 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6633630418187366 0.8949743097362416 0.3707820297008018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7741814650645797 0.7687671297587708 0.3691634945843010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8885980784931594 0.6717365927115937 0.3695902228174836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7817674537673583 0.2160541258229846 0.5666861123001907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6752920949581942 0.2302188779503053 0.6290778738086082 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7750532803724554 0.1093523567059017 0.6271355665114834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8979177380859675 0.0058305475895727 0.6289746887872816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7860859814939846 0.5617966206955796 0.5667134320132173 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6682096823519809 0.5498911260853341 0.6299393365120093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7794453691225970 0.4448623511426135 0.6294759662350555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8909553424763750 0.3405371812696787 0.6302302494737450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7770820845907936 0.8901107955032822 0.5661850368612458 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6606679216004852 0.8881462554060306 0.6301370156260979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7853652785749685 0.7725456010171279 0.6284074898275407 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.9002847910716937 0.6714028069365899 0.6294668686557351 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1134642707413387 0.2203805479653944 0.5649675555173013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.0038906744072694 0.2230198440756126 0.6302051676891538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1180102299769706 0.1056029031895774 0.6273748944925168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2203551268582733 0.9978176927092913 0.6306582848584859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1155792253148342 0.5625817172206911 0.5664088133856549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.0053134918373768 0.5570531143374988 0.6284382055938738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1196176547394567 0.4451939313317685 0.6298713484161034 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2272284383486283 0.3370598714296594 0.6301527292549559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1159617828222133 0.8927792307723132 0.5679168692746439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9999877398979374 0.8914572832096005 0.6292049599239581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1200018544514029 0.7769604687019406 0.6288186250317268 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2266352791544005 0.6667426367760091 0.6270062911882485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4506620903147858 0.2179556110942233 0.5667065636747448 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3334680638118647 0.2253434687881714 0.6285768511806088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4524223122797376 0.1122856441567390 0.6307729721607953 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5571619931490572 0.9996587202989811 0.6273980572279172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4390459059369947 0.5517737315283517 0.5665843367534424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3332165664953730 0.5521243308685100 0.6277760010702498 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4518761883656940 0.4481330288373347 0.6293727560062687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5645112971594128 0.3340315101706500 0.6280838072620899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4519428890098205 0.8920641914703022 0.5678880788330085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3295191730764312 0.8832444296768520 0.6303412566694039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4463862021339193 0.7807455494039399 0.6271174750202612 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5609226151889192 0.6709429952250167 0.6273203097465342 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9986949086476440 0.9958927633602220 0.4599919348342760 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2123658718302088 0.1057070666771614 0.4605355846746991 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9974431962894594 0.3391351681308284 0.4612813636780914 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2192990156869638 0.4433871722158897 0.4591786113741425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9953140850135055 0.6592143242818616 0.4619543089376500 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2147997822463292 0.7771824961816286 0.4617632946787681 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3362751463261403 0.0041606732645862 0.4615205210425744 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5572954844230504 0.1135436269188291 0.4607179645356396 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3334104469792183 0.3370979649342162 0.4592899452420416 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5444771231273503 0.4387829560271351 0.4593469421997370 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3229036201085397 0.6615566052487964 0.4604262546729303 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5494724506595570 0.7706728663823939 0.4602677548049066 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6578409871050585 0.9960417480638694 0.4621687748798203 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8938244623632241 0.1157499715861901 0.4590581386777879 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6624778183226596 0.3293629194563251 0.4589588619758613 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8870858077658110 0.4450139559988610 0.4612135504141691 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6652312545600472 0.6706467266070064 0.4605607934901604 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8920053863998593 0.7839773408807925 0.4616472080679198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6659611470293393 0.9944011846678420 0.5389381986420956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8976565884009269 0.1127989317542395 0.5410933781389472 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6735746429183558 0.3377014664951106 0.5413313530319442 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8836693096814845 0.4387673497772302 0.5387572851757312 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6706111238797007 0.6645889464937847 0.5412168693378787 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8925774721702981 0.7852313540436244 0.5411006503717387 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.0114808047698218 0.0078099003182709 0.5388199233245595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2201605047329136 0.1126862924813595 0.5387311178117110 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.0020829892240525 0.3365338108648378 0.5389903614615829 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2245652921806896 0.4389825996304930 0.5410662827606315 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.0005895204809681 0.6722308180646570 0.5382286695624854 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2161642092520738 0.7718696898402275 0.5398068734696829 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3318184461246543 0.9966092555789552 0.5399360084021114 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5509526409980928 0.1089747085552214 0.5382331023245215 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3276545035954613 0.3291643351521315 0.5404229508602650 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5496609914982000 0.4398472168130619 0.5385939595663505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3322853954621207 0.6627593931427825 0.5387164848096820 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5600738655962391 0.7857071595454276 0.5390538988936017 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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