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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 0.9909823112772148 0.0010107549851322 0.4068919757308233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1036834397968249 0.2174400479184240 0.4080218295002496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2191971004949508 0.1158691216715667 0.4102348460646696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9940798326624170 0.3314612093896270 0.4063268795944631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1061472279884551 0.5529834523343707 0.4051416319496031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2206312926138827 0.4482183647565945 0.4099268044753417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0010812778125862 0.6686516505605709 0.4065370458215387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1087592682564436 0.8892364902682504 0.4066038207949558 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2195344816864839 0.7764930002343008 0.4089964959582128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3315582351852181 0.0024384752057142 0.4098274207034844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4406712042988406 0.2233927302741808 0.4072038921345567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5485121341737235 0.1042309908012315 0.4092096437004144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3257391509941954 0.3272953142929731 0.4075303424537387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4400186282674956 0.5588817929021173 0.4071586048124881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5445847484948224 0.4393678033576669 0.4064275337108588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3223757739517746 0.6646213035502095 0.4082024463781729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4395106462786156 0.8874077855325587 0.4072864484551178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5495492287217346 0.7734861666568555 0.4069380567212831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6578367381682461 0.9976682981368699 0.4097345815091908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7677508911815950 0.2207440253754518 0.4073712889737539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8824380015607670 0.1053765432672196 0.4102336202490108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6680088898653971 0.3323818136697714 0.4081445084307460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7760919288060820 0.5549459571702638 0.4051543391688319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8839148451259260 0.4491079163192120 0.4096050709232243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6540991522891442 0.6604638193308251 0.4076410478203624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7761102497143321 0.8828357326115889 0.4061063187585480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8875889839141854 0.7800370749429982 0.4076411703207042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.4542583674733023 0.7820456866824067 0.5920606723654359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.5578853058661599 0.9990548637988753 0.5941652353232718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.6738450690359823 0.8862771688655835 0.5929936287143172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.4428921639246459 0.1124031963055606 0.5917779900382955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.5601301085908360 0.3277201439911899 0.5952577305480875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.6678434325739026 0.2271315768481505 0.5899409956680550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.4442867445658504 0.4389262062409486 0.5905057206755228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.5624264719239104 0.6729363380058853 0.5927632400558808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.6700072732940509 0.5610037459309809 0.5914712036419111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.7821171392865809 0.7821273456396326 0.5927543356804601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.8915327166368739 0.0047491476131500 0.5929123415144705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.0006951052866948 0.8947470062519167 0.5897953697036660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.7854229482425389 0.1093055752874910 0.5923686553860084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.8927070454484505 0.3299212604963710 0.5950138789368904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.0103906125375964 0.2237565608444065 0.5911360489437957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.7745146373006455 0.4424098952702815 0.5935755963092909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.8961003112067178 0.6655044540038342 0.5914277719553270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.0133285720639170 0.5630752813900901 0.5906899094970207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.1123845123089739 0.7742976343507758 0.5903573690457303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.2235205235269855 0.0061310584526358 0.5927517265075120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.3365197579055565 0.8863775426646462 0.5910426219393068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.1130769134439149 0.1082221372249597 0.5907157431405484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.2328408130822782 0.3385413659821903 0.5915349539869176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.3400575334057974 0.2187666410515348 0.5911004834508633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.1102170096470777 0.4395694905512505 0.5898160000654772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.2235435681715306 0.6707717602050067 0.5940353268601196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.3358459911929966 0.5492905375788213 0.5928662622467484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9906957481686305 0.2186532702525041 0.3940078788506390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1147733720569829 0.1153846606422945 0.3964653629704625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2214173038732031 0.0027361186928291 0.3946560464268418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9974006646088619 0.5584947653280136 0.3951334302654954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1021089590322345 0.4406805690034200 0.3945463849766721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2216926152058413 0.3352151812680412 0.3946867832066260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0015007035599763 0.8905766966217916 0.3950254457699024 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1103609928580367 0.7773711828174746 0.3976851001743097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2239200872089205 0.6677955136845697 0.3979375323669195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3320664629509037 0.2267859882083031 0.3953831428551253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4451377402793650 0.1164150147704141 0.3955789706869562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5593154890633828 0.0043258990604620 0.3961969563118892 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3317206388392251 0.5543577479240558 0.3971843766090591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4442588183657705 0.4492057879166600 0.3940762201567742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5546097849506274 0.3273467449331626 0.3952937144817508 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3321397816641553 0.8953627887850228 0.3973867274837637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4356494674597224 0.7758932635335476 0.3954773486212235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5556045905892123 0.6653161322419365 0.3947332882065608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6637572785332941 0.2209534001463608 0.3947227556064800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7727385531202953 0.1163000012208821 0.3964847631989086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8870647026718936 0.9989997305805259 0.3950455631130770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6555682889294074 0.5481713728276987 0.3959827572477850 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7718061105638725 0.4503060768637496 0.3972108134921320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8824963016301398 0.3315531689912327 0.3942183130097630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6601970455016493 0.8856729156416687 0.3953838527783822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7668379149284978 0.7716805612735200 0.3966055313704965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8870577441054045 0.6664236023895767 0.3954302117085092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.4466669791537429 0.9994151044530939 0.6028640044300391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.5583341504919190 0.8897081414632606 0.6035088403866566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.6674834843807351 0.7766308884119799 0.6029369817557327 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.4445015573185699 0.3391984855666400 0.6035299793868802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.5553201227185653 0.2217622563135387 0.6034238776190931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.6660688459696682 0.1136646192367950 0.6055920691772950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.4493765930444500 0.6610434560597016 0.6057017046827929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.5614985648282756 0.5593974827587217 0.6037618721564658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.6695137657043047 0.4415829969288442 0.6051865227717395 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.7833195048522676 0.9937596459467321 0.6036651037274133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.8985291982978079 0.8881946232187066 0.6028077033396698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.9975810503116775 0.7765768791548951 0.6023201558698221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.7779590955712050 0.3374419043518590 0.6049204784889916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.8910058975804311 0.2150910440826302 0.6046129122355155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.9969226310982413 0.1049203574325200 0.6052145352573999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.7820255422309996 0.6636798602077593 0.6040309360813185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.8934472031751153 0.5562577948548405 0.6030693348928475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.0082927226534710 0.4419907141562814 0.6033871872290653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.1192266738816912 0.9985184867592334 0.6021978912392446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.2248163440352938 0.8896921416658591 0.6026663016547031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.3349129327884281 0.7834023325997969 0.6034467361284687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.1157404023548913 0.3357617454166363 0.6026846781119839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.2248757169559898 0.2183243912274711 0.6031162247580811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.3400336953570366 0.1089726405539525 0.6021266456867533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.1106446765377378 0.6617153051134655 0.6023255449654692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.2265202965843701 0.5574035333492745 0.6025193006453287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.3308274622126994 0.4382323446800296 0.6046688529624641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1130759724342045 0.2219250537058035 0.4362189139580793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9930499594241738 0.2175777723322597 0.3723427990119052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1049267803871226 0.1110405407795664 0.3758014780336886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2165354992793303 0.0038077337857510 0.3740135579239533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1040650846176685 0.5536911218501661 0.4351099396069942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9856276558479309 0.5518172918711118 0.3722343754372682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1078576613908789 0.4439896073533325 0.3719260699010850 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2250905476681024 0.3320875762879581 0.3723595461694141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1089976416920964 0.8848947407186789 0.4376637928018012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9944836858807209 0.8933558488060648 0.3731422297608568 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1015863571209799 0.7739469922716616 0.3749198608841396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2163985264065395 0.6676342313863394 0.3725172631631156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4428406832530408 0.2175781536861159 0.4380727791544882 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3248700756820764 0.2218477798380959 0.3739983867878939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4416781539422674 0.1087902782427276 0.3753192474877230 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5573712473649923 0.0051458756007921 0.3740414352559192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4399474851441424 0.5589510709400736 0.4386273501857984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3256778043112763 0.5567107406691321 0.3743749390381200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4379597787350251 0.4439619012979054 0.3755988367796333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5523160797085417 0.3409340216099436 0.3742387499483067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4419422206671091 0.8816248904656744 0.4354496649056722 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3197839678440473 0.8860699813775730 0.3743912605989208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4362144129026715 0.7776734104505502 0.3742800305238171 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5499902886878647 0.6692631232999485 0.3735268802104706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7803788508998328 0.2283915235561772 0.4385012752347100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6593167373135453 0.2182233567564024 0.3742082546543818 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7739247771014085 0.1064009022053158 0.3742024021777200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8838998148182733 0.0052588294438320 0.3741857321054381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7726317935503216 0.5585008969424079 0.4361697094605403 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6625244427028246 0.5520378827607751 0.3740575455115636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7679652879781526 0.4354723501655440 0.3739716474140470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8821652719397638 0.3349810430573694 0.3720155716317567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7727236068105786 0.8867984141137963 0.4353554867031306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6599888391731709 0.8906624136521681 0.3755802237568742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7734112590500404 0.7727919777627332 0.3718903503004364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8950955967675187 0.6731386623299274 0.3720676241766120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.5594968885608594 0.0016036983820527 0.5621808254706433 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.4484961312491000 0.0057372727479030 0.6268597949839807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.5555138130240831 0.8854613950951082 0.6246013735325666 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.6753113029182298 0.7854048182775871 0.6277278342517223 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.5620075200779514 0.3362057310486828 0.5634244114221854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.4457418075559463 0.3281015013390490 0.6278556007861759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.5600125545897440 0.2157730600490849 0.6252009696469573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.6772948883898576 0.1210966155426459 0.6249953845822513 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.5538945252654788 0.6670397219310523 0.5647667438926678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.4434416440575681 0.6644698566152226 0.6269509769187710 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.5614669863827582 0.5521495929773913 0.6264917486240528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.6678326643558893 0.4449910739849168 0.6273285191830147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.8927411790237000 0.9970139137960963 0.5613865236569267 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.7724256203439764 0.0007706526494080 0.6279152164558051 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.8910522427044806 0.8865706515318581 0.6258211015600563 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.0069324017374284 0.7771822635211756 0.6267681078821258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.8951300916279280 0.3301964345761789 0.5653522884328632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.7784949217413586 0.3330125876679664 0.6257841022890710 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.8898069286929042 0.2219705035407702 0.6263924263690620 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.0086526085483702 0.1119680217362993 0.6256314130782241 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.8892145008778469 0.6679918241901488 0.5614234100180524 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.7740349442030183 0.6695672798360436 0.6269282324865695 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.8961638359822101 0.5536805362331395 0.6246569342853671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.0133695521880454 0.4491537285232119 0.6259893103038524 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.2239881489615046 0.0033604757605059 0.5619742857001233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.1142616405977539 0.0025933041037074 0.6247066244604784 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.2328916724302927 0.8878526853244760 0.6277879174959722 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.3497866392154297 0.7887780581899241 0.6243515080807898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.2265483774494291 0.3270653560917312 0.5624067730491839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.1161692953140440 0.3328967740116807 0.6255410995938527 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.2258388647624584 0.2195613826576683 0.6266203286608729 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.3364289247318848 0.1154610240718852 0.6259183635372672 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.2166866928257736 0.6601117314828453 0.5645363059287132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.1099362639471439 0.6633513532831128 0.6279635140369980 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.2284457308941492 0.5526733238712864 0.6268475668188959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.3436758689654256 0.4544423646363127 0.6274527810261880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9939358769680462 0.0039671300517736 0.4632767739910196 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2199062460662311 0.1095322329572958 0.4642913203216055 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9986665991789617 0.3283928341714571 0.4615151862418010 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2186000293475619 0.4382285134254204 0.4642700560956668 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9942173603070735 0.6710140975791506 0.4613107983946934 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2216925353232129 0.7795530582710384 0.4623849314193788 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3327249315148376 0.9975684201623153 0.4640791276223266 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5491058921334860 0.1146678597176663 0.4650783345893704 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3322754873523565 0.3294011859921289 0.4615094921157673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5446535724761832 0.4417864100756428 0.4615286821613039 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3281054508988304 0.6618821185917497 0.4611713043404886 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5496930788991774 0.7757000379035440 0.4638526207959994 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6604268264491404 0.9935426182940159 0.4648822915202246 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8845515960219997 0.1113814233365250 0.4617658064650529 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6690790950683734 0.3353911931338794 0.4635877158386410 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8797697971307322 0.4414016943072359 0.4618401049558706 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6603611795636520 0.6705425478980594 0.4645561160035778 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8816544339923805 0.7791244727270976 0.4633501349568137 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.4473581288338540 0.7716197210750216 0.5374713519838901 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.6666897179366412 0.8907556898010929 0.5350089142388471 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.4401152836807670 0.1057559522217536 0.5351057893866894 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.6665109100227730 0.2201069417876496 0.5350701683163427 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.4520606981127582 0.4514354211577909 0.5385434223959905 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.6751854395303374 0.5621893739619224 0.5387763091409685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.7759556955253516 0.7784829548920014 0.5352016785894743 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.0095307816712392 0.8918835449487078 0.5378074739650569 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.7812444233851820 0.1111438317271509 0.5383185149422838 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.0066672608330702 0.2244186378346898 0.5386209105078471 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.7755730759167626 0.4443539242744804 0.5372429495659431 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.0073030677221909 0.5535249269880366 0.5365989330190848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.1097071238710125 0.7765840006355683 0.5351795679494652 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.3361953585987554 0.8842675743444922 0.5371718971639076 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.1170582826466147 0.1045664859837212 0.5353904300900195 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.3415929922273483 0.2231136329993567 0.5362895743561767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.1146127206420516 0.4432010324080879 0.5380217988612079 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.3403999940387243 0.5564296905078975 0.5366972682743253 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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