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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 0.0064685991569508 0.9968046164548150 0.4032312447374025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1105938702714471 0.2144778871994449 0.4033043818111268 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2241983375620711 0.1041217915230807 0.4043440982588358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9982694663482724 0.3296700708045172 0.4028369101638521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1139307801340512 0.5487205095357051 0.4016978239368069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2295244781907143 0.4415260524289524 0.4018621815164695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0044046914973209 0.6697440318120388 0.4052176623318759 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1182495098944975 0.8935702480910499 0.4034596940225707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2207278996351894 0.7711410782814100 0.4033552944347482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3434567487365821 0.0041944560986261 0.4046162323564766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4442349896477088 0.2262279368742761 0.4019665650051991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5602689439995225 0.1033874928136027 0.4022268179435289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3351022769404373 0.3288579828265302 0.4029501134158857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4512354423110004 0.5521344366284606 0.4006956667231803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5512135113401112 0.4407868449780430 0.4030647267144233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3321096206364574 0.6650236671715569 0.4046367079754665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4520636609151106 0.8881596069264907 0.4035789690259151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5525719289957004 0.7692584788626733 0.4039066355817442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6722902149939455 0.9942547680704412 0.4023048355686756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7710215798333460 0.2143997098904095 0.4021618198066722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8882856234905363 0.1066970372283462 0.4016770790405310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6641126722328903 0.3248153559308497 0.4041850618610684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7858368737019557 0.5586740291963391 0.4021137932905337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8859611886195335 0.4402068084952930 0.4051153789742025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6694472408274216 0.6601262078985113 0.4048542141111101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7729816597471307 0.8856583795410096 0.4013705974161224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8893018691078052 0.7696468384969726 0.4048509353359275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6563091166993693 0.9958159778604123 0.5983134280895656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7770336727947396 0.2221395320774141 0.5967718787587003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8798006559182330 0.1109367154975901 0.5975693880529619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6688087187659049 0.3416734652549056 0.5956052931321911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7738769959149879 0.5516653607874518 0.5970434484432022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8831150155582589 0.4426374021807712 0.5980428023021874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6696896266439991 0.6706846378910752 0.5978149231531519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7690546205096424 0.8864499641423697 0.5995419684461916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8870253108749179 0.7740684351775124 0.5963320122502691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.9996340821231098 0.9992407916897051 0.5963327231995307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1059939853739303 0.2200945355940674 0.5992312038563393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2190291088905211 0.1105463420823062 0.5956841305914875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.9963212360420547 0.3406703458652672 0.5955628583062181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1121075666666272 0.5558795273737760 0.5967986476630945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2231976374562676 0.4435694994583462 0.5976377494252127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.0007190706050812 0.6697375748174615 0.5950728074919419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1033221380049374 0.8881100194321717 0.5984929211341633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2193669634207161 0.7765423926647257 0.5970883563427440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3262521289222099 0.9990409238966301 0.5974448734839377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4429629470221536 0.2295357117899503 0.5967722454061729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5486243697070021 0.1142551840927909 0.5957162856065855 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3262761186795106 0.3320291328664705 0.5980812321464556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4422641326670823 0.5546128880606778 0.5971087626307306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5561820779331714 0.4521581270432611 0.5975390986399990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3399187548782507 0.6735800408621166 0.5959912143220185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4409192963628455 0.8847995857298181 0.5972758328524277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5515130132168444 0.7851619141198235 0.5953304486089677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9941751423272359 0.2178088247722738 0.3926179376658618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1154414595419458 0.1113366152796579 0.3904297119162347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2305711646315681 0.0042909320584635 0.3901986692136131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0008132013983882 0.5538848530458380 0.3906116360961862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1124914258761264 0.4454562705659876 0.3900348521833790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2234566878817968 0.3359918812981219 0.3894649686838307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0084154533693750 0.8887528804269539 0.3908472268368970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1089235322986281 0.7780822446710819 0.3912820490734742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2254556139562164 0.6636370208552403 0.3910131531894580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3277109775300458 0.2183122106816530 0.3903634654692909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4470909116786280 0.1088552662807871 0.3907691380725630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5606334333177249 0.9955093031757644 0.3933318013352223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3339027610114110 0.5471694607442811 0.3929640245821527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4526465395172752 0.4440831746331853 0.3907976454335654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5530927948837686 0.3279584667523774 0.3925292735236591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3294519442117083 0.8835391601176967 0.3897984199161278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4517576962299908 0.7776775019494352 0.3914273156575549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5547078346323189 0.6578133685092946 0.3906433923976999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6720118129143365 0.2198741856625344 0.3904282338229244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7822180744803646 0.1040592581866518 0.3917489201407995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8950950234425087 0.0005468305790766 0.3922656645507317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6687501553790824 0.5544870641889870 0.3933344562536402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7842712387093300 0.4426228412935532 0.3900154898848659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8946894924536194 0.3373018279972626 0.3920251212371431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6715023682185242 0.8893801612339647 0.3926559559906312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7722383861495443 0.7712698651931353 0.3909749892906139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8847017858569060 0.6590823888670083 0.3904135554603708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6635355077039956 0.2300309290270708 0.6067241945708592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7759639054147783 0.1114122344061995 0.6074212338059151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8901582394616366 0.0011780303309442 0.6080279025241407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6654407360080109 0.5636235520747208 0.6066444441380985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7741390192802340 0.4472139098135710 0.6067756660681729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8848859661219668 0.3310650455957639 0.6088320975807071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6557944480835991 0.8843904766694531 0.6081674750144026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7746437994783762 0.7844641030194081 0.6092807414413998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8827928708865431 0.6713160596886844 0.6070702300981803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.0022823269336059 0.2231216671029800 0.6086023145066847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1051536035080499 0.1100060358194351 0.6079635064509972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2247599700572360 0.0035348912953231 0.6079985481089494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.9916193260422517 0.5517638889752795 0.6083347023223893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1060968473011182 0.4449141852102195 0.6096814369996940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2176879367557820 0.3385431791254148 0.6086943002120043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.9922831266789702 0.8895090132678550 0.6074180966924099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1058408397358431 0.7790263119729602 0.6083115657256003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2251716410700425 0.6761277275740448 0.6090366568046222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3280535960833378 0.2259689395976955 0.6104772379790782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4394594780296449 0.1175008843817743 0.6066539010411688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5464738825093975 0.9977781550080931 0.6102481608573906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3255014425453894 0.5567808338225438 0.6079060442119064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4499751686107993 0.4490232001183745 0.6072001610262484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5486727473004280 0.3322038045797077 0.6095354706752175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3269811826061029 0.8905711703195157 0.6084549328517601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4426910167764729 0.7741939284874846 0.6095128566167844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5615705230650251 0.6743058993807077 0.6101095602286127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1181748092097359 0.2214458904632370 0.4323474171073339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9970852513220104 0.2192966319029415 0.3674538180905061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1075234682589253 0.1044431798820675 0.3684751348148454 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2255092187619802 0.0071038874158436 0.3700892794766812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1047281571254740 0.5482878182955316 0.4300728721694812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9916380982463018 0.5499439077351377 0.3696604106350702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1202524344669224 0.4419643029428738 0.3705212456910619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2336743188750043 0.3355564996236558 0.3677594323925096 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1092563256710353 0.8914220153755597 0.4325949677759466 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9933727580461001 0.8832446151047552 0.3674240225281171 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1118929658517527 0.7751158321228729 0.3693045301872762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2300046380040356 0.6662118853537704 0.3701926552215460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4414228207651696 0.2201752861089591 0.4318455392942371 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3358496861731677 0.2167761547069627 0.3703720432276187 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4453243784545643 0.0995643788644952 0.3701236086558225 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5688069403599303 0.0056925502742039 0.3698289196012099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4386876647366793 0.5496298221157224 0.4327574937266301 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3343022317945429 0.5550742071005595 0.3687153314055687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4498737928292182 0.4435187366934544 0.3697940726192321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5566319452598784 0.3364090606456593 0.3681562464618270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4396798484615358 0.8841860797544004 0.4331257756612688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3338331967219083 0.8910025622104699 0.3687912129484529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4515947029671007 0.7722751841102220 0.3702564503735649 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5562498530806795 0.6607857339107943 0.3701160168680671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7726928086713819 0.2165750261535932 0.4336697806358349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6652138144930334 0.2133909541617603 0.3682923713708639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7788278550671278 0.1054082775785248 0.3700921900300506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8939199650122036 0.0062802620130265 0.3702419336564548 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7874588170812530 0.5579643529556125 0.4306023039016114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6597349527148432 0.5529798964834808 0.3708107416496800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7780194083238726 0.4344681356700502 0.3696649002506374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8952556590781862 0.3317919734316451 0.3711364901805231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7767779569609650 0.8868358418131500 0.4339943772520967 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6566082865040891 0.8814029614268332 0.3684368274715106 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7779216937528076 0.7724137546141677 0.3703743949012014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8958890474528649 0.6672168995818807 0.3697882735821469 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7784557681998227 0.2175525720299493 0.5660832697233031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6667026944523097 0.2304944582619746 0.6325221637996593 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7750039460605227 0.1145516395986376 0.6288113559540637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8876847869187497 0.0036065868910408 0.6321241185761984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7709016057069118 0.5599750125222746 0.5676401732260947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6636180867494579 0.5627834842764723 0.6324212258540398 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7757088211420785 0.4461576379822589 0.6312759189250007 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8834921931112381 0.3327288459933448 0.6304646442893277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7772951581677581 0.8887083952731278 0.5681796718036546 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6570249459709753 0.8888799227456122 0.6325161626181022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7742197045857173 0.7721564192929825 0.6322537568125465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8936636538280976 0.6766661783781645 0.6319427653347861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1134079220640541 0.2288472932852091 0.5694757271770511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.9964190715433711 0.2256197772851712 0.6289726571383055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1140125897072895 0.1162312507829780 0.6304399698682057 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2198810371262340 0.0072936540562377 0.6326987537113898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1097836270490310 0.5592627789836139 0.5688462946932907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.9940721974484058 0.5542131343956149 0.6294119132297868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1143386390966542 0.4492546539315684 0.6305365885633128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2258051739135866 0.3440932804096682 0.6314890605741428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1082931431781063 0.8960454409896184 0.5683814691433262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9949560386028541 0.8867131041918083 0.6314137784445588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1097118031539064 0.7768946627945025 0.6293140803641415 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2205572558345599 0.6666611949456915 0.6312881175736774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4365579814338644 0.2195062750145981 0.5695672345001103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3304367128665572 0.2266093623603718 0.6310307352839681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4421780188385452 0.1050008299260673 0.6290855748079101 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5592811309096708 0.0127806815564531 0.6289149170328097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4400286291486449 0.5586006051731149 0.5687864876605961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3255881956268542 0.5545254980999985 0.6322311090944885 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4445138977940863 0.4448711146666626 0.6290608188746152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5545618608346836 0.3436787701024033 0.6316723846333739 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4501798814548100 0.8966753936849118 0.5687331337516468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3354006842441352 0.8954891913702574 0.6311374755324300 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4446253776623988 0.7773678999792260 0.6326610872971412 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5538197113029222 0.6729953830303078 0.6319077350511438 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0064414793027846 0.9988758420781397 0.4599864241945202 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2210282753030021 0.1025424977385935 0.4564429342239095 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0042976409613277 0.3369337023224172 0.4569280791039481 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2269255751269176 0.4392388277425277 0.4582023917295975 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0041993245101982 0.6626402807482783 0.4575686401015761 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2183917952773682 0.7751897979822695 0.4595255047506546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3373734842682469 0.0009229427789645 0.4580277630967246 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5619704289705717 0.1128816723017547 0.4569228472806948 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3354575886417591 0.3327977729280868 0.4567269626425172 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5640894056566389 0.4449457624777810 0.4570834234969168 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3362578545475225 0.6684414648947296 0.4565022984737365 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5610325008558680 0.7709206346925601 0.4580064451664480 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6609874642099395 0.9925369361535034 0.4574939624175872 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8956344455720880 0.1137548578934332 0.4568219528597569 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6679889479596846 0.3266789271326400 0.4594057599758041 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8880675362552016 0.4442782874105242 0.4577152857883384 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6637547798316513 0.6664846321611123 0.4594806654618316 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8954191986748068 0.7771946983168894 0.4589636669517468 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6609486524338684 0.0013976379200337 0.5434975409893733 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8845259232772121 0.1193884436383353 0.5419454524513294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6703344100551551 0.3402176790867813 0.5408652951886128 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8803757421812314 0.4442074922404634 0.5415876396432162 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6716639962036732 0.6718316506009266 0.5420942829928218 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8864558803612832 0.7801168841284845 0.5417287878611180 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.9961004023914527 0.9996577083688869 0.5415228333980736 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2173420111705527 0.1187757131078067 0.5422050887644432 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.9953536234436879 0.3349480643877873 0.5418010988464287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2188838592378464 0.4426155956917038 0.5426548509054266 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.0006127052173951 0.6720871249250078 0.5417363412455429 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2178675488883291 0.7763881001274465 0.5429585713411188 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3357581904330654 0.0074770002942855 0.5408095882120835 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5480108115459252 0.1114124084748731 0.5414060840952332 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3322181644585808 0.3335269594314836 0.5410546355906372 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5566817055927218 0.4414219900837485 0.5433945219579791 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3354763998703664 0.6650963224124347 0.5417339399564810 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5490834051156456 0.7812112698359921 0.5426159454202633 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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