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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 0.0035434170606991 0.0010915196388754 0.4061958754517108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1178168370336767 0.2238211485966728 0.4012706687520236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2258718661843196 0.1074820786680674 0.4059441881205438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0009527658507724 0.3322911340654182 0.4052082112413038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1123638069341511 0.5565902608551444 0.4020810373667683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2148086678779033 0.4344435684474541 0.4066223998893573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9955936883646280 0.6679351614040360 0.4033317529981987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1165948062688974 0.8885011388441877 0.4035870434852901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2140064936043356 0.7693262793423136 0.4048097218761349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3347231666661506 0.9929741962318823 0.4061018442347342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4486063112384253 0.2204464554543440 0.4018816944849130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5477653722705141 0.0996484630871483 0.4060917138158972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3326055031400435 0.3229327100730631 0.4053275545607917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4427298570545610 0.5491394049135727 0.4046312152910195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5569812792499115 0.4388668607910905 0.4050111429960678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3361821602090613 0.6613965057247114 0.4056497917092466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4451688794627415 0.8842816073073325 0.4011751445989786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5548000784356243 0.7716180558825657 0.4032996100692415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6551164047104945 0.9881960151822816 0.4034115933547152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7702245279971933 0.2191063320932136 0.4019923260542811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8827537596041746 0.1091143972227189 0.4044379511124918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6586433544516853 0.3249817858470231 0.4032911602270208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7719309458292837 0.5500991708912605 0.4021824840953691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8835291518773271 0.4320949578565121 0.4039555484434862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6561962234983044 0.6577032943672722 0.4045663833714288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7724330705966458 0.8815090658270767 0.4017937398739068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8841721692149964 0.7702740622482999 0.4032277216625941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.7782296764014509 0.4549388435381954 0.5954459237620398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.8956329646695241 0.6738217419343583 0.5951927263080473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.9981664226974508 0.5551700296052664 0.5969990918836544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.7810492674114363 0.7895031203712483 0.5949191792973406 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.8914005119849310 0.0116434127025919 0.5986582440852836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.0072575873885758 0.8911553017169588 0.5940682969484985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.7848909320681926 0.1215324341857858 0.5959418969501401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.8935449597891481 0.3317431185262972 0.5988582587263613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.0048882808540853 0.2209450122765921 0.5945194075549296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.1208416461794508 0.4563409174521415 0.5942518382237861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.2297144535781074 0.6738438979973036 0.5980123000701060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.3408993973020885 0.5604951307353310 0.5958823806508240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.1181795517402030 0.7878764894837977 0.5950899989478464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.2197154146939599 0.0049165524759758 0.5982751449174001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.3384806273356160 0.8994778912144401 0.5948796319132207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.1091281431425979 0.1140688983786666 0.5941409198806590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.2213398485930744 0.3350266597910257 0.5952522633248366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.3331171639872534 0.2335872113650267 0.5951317132706293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.4396406843382609 0.4437868218810421 0.5953801333781453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.5539570638569499 0.6740301946548751 0.5953655121526773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.6627914362885097 0.5583769149677189 0.5936646383137684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.4530136567992771 0.7885403518810783 0.5934815483482920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.5604710765117158 0.9994983726600449 0.5963645303792342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.6713233672190939 0.8870994070088328 0.5969766494471430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.4469206628185156 0.1119158718878479 0.5957641294891802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.5643296834085642 0.3428235797288571 0.5958630192182208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.6624722862576718 0.2204755086835383 0.5942039954870322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9945335023964438 0.2187870863819808 0.3932734847147782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1048904912088348 0.1066171543228380 0.3941568181080769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2164180597669262 0.9919851135209011 0.3938634616949359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9950267485122100 0.5496232140077363 0.3923279542940917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1128098736499962 0.4374963522546301 0.3925969076509061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2223702625490635 0.3349718600652949 0.3935581464084745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9895171371294302 0.8808039139323339 0.3941873180176098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1106551132299681 0.7701238470467373 0.3922752975252106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2233843065944727 0.6686460596287875 0.3920773341708099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3294510892237004 0.2141936284137977 0.3930631747164006 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4446443190574889 0.0999212077151617 0.3910584679552212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5532027760548224 0.9990760124877898 0.3932149618221085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3299701491756187 0.5458803504422929 0.3921533520716524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4376539208372690 0.4414083469913684 0.3911929038161338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5471728156266170 0.3221373879529429 0.3934335815709950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3314198223518332 0.8830696553207591 0.3929516406319191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4398772172025064 0.7708523225521290 0.3919413620153748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5448777343642535 0.6565846007339556 0.3924814108877451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6695516924416755 0.2199092712902652 0.3938464372462014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7786104447202562 0.1023147383871097 0.3916047075662845 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8858548475230574 0.9925867941283142 0.3925113697230471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6666757518042096 0.5556976015264807 0.3935394493514415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7766066864995385 0.4410652237435525 0.3943568124421382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8852635521216924 0.3269913764391915 0.3929256596895869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6677553570331249 0.8834680422955890 0.3919761329572373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7786151242456024 0.7737511871222195 0.3931461564960291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8850835318416684 0.6555518227895262 0.3907980424538245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.7850625147839168 0.6776749838839667 0.6071504252166133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.8859938751389075 0.5547809306966859 0.6073848281163956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.0071943004236778 0.4544660946654143 0.6062743908048475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.7813803006521441 0.0032724638566712 0.6077124811152163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.8928602461564977 0.8896923584060737 0.6089659945331376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.0010884660084252 0.7766194064789277 0.6077260566916567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.7826026844305338 0.3437637192444482 0.6066253222189679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.8874333421086693 0.2251471874717501 0.6065282542646885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.9989404672873164 0.1159685065135681 0.6085166671668577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.1164881683585348 0.6678957239471495 0.6076406151616981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.2211656766164097 0.5544081785841276 0.6067344063841431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.3378712788479637 0.4552133737120154 0.6082078420609911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.1124772589712665 0.0026789563756321 0.6060707392471570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.2297858332147930 0.8913515605742440 0.6085661011581446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.3337482328576052 0.7864407773751385 0.6062607495376053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.1108275002070664 0.3395067144184140 0.6073094580959766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.2219544705643293 0.2296586172821746 0.6059410680097955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.3351733551301019 0.1231799396065890 0.6075194161703309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.4483575750456675 0.6757166833429866 0.6086538316318273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.5608480433470320 0.5563409159053873 0.6066028939106900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.6687432414490136 0.4482400146746456 0.6088837869966290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.4430248658921036 0.0059990861089561 0.6070219542439007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.5547438339165069 0.8885273057806656 0.6057984277829287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.6728395726754685 0.7902677947875726 0.6075445824403194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.4479650474865167 0.3345722947593680 0.6080130857833490 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.5611049926492325 0.2248988190241078 0.6072677897147247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.6733014632840552 0.1145456913105246 0.6093016380607246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1008273270757765 0.2119110485715126 0.4348087367864745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9900841591341590 0.2116777691686151 0.3687806231326292 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1113730196143777 0.1074612354503919 0.3696877777414687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2222611589616720 0.9975359382077067 0.3691464818257712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1086629880160301 0.5490388011436120 0.4329865990192516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9945751901029727 0.5467080978942260 0.3692530400305781 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1117053906398363 0.4404195858944573 0.3719228866046879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2282471989546002 0.3312644307533946 0.3707188229012559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1112616365696813 0.8828111770357548 0.4329336551314709 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9957247602462237 0.8774363766578118 0.3712137890639013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1077323352754874 0.7759413571392995 0.3682111632572163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2274689458440375 0.6657592870002298 0.3697708589464221 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4491432994911389 0.2225491014267389 0.4320100386976420 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3197790030393364 0.2101388175785809 0.3721877786557423 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4380712619698593 0.0961760758555258 0.3717964368456836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5620759098058147 0.0007013153691833 0.3715059072516673 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4403581415167679 0.5569254929113200 0.4315739660908320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3238185971184443 0.5464108258520455 0.3703452548943738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4437198427881698 0.4420671336776346 0.3684851652345784 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5582144095414646 0.3278177672969714 0.3708655064175315 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4395441107242214 0.8876294423513069 0.4317974950154174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3295476034529260 0.8849269015534919 0.3689394009501944 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4387602984006765 0.7663786604002022 0.3687401341911321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5550346585308559 0.6658739210448922 0.3686422297132696 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7661212467268820 0.2100833226356311 0.4316300840496252 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6629545144520802 0.2221783477827461 0.3689290508047719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7687926440614496 0.0985724852442652 0.3699576963683811 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8899758209425436 0.0004402078193234 0.3684603016304977 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7811916576257347 0.5575665616811484 0.4330466365368025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6642173833000505 0.5560905324891620 0.3682410114906669 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7800462846544763 0.4382315163600986 0.3690757866393623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8860797205214840 0.3314494719864979 0.3689261535458689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7701822293172880 0.8817344191081975 0.4316363023852889 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6638901095017282 0.8815046522978411 0.3690551650702437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7721735034772422 0.7662506285459141 0.3720466938434200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8885583332382260 0.6635057189449346 0.3715280195812042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.8901312121040442 0.6648470676453352 0.5673660518034855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.7784188662275325 0.6746620422382179 0.6284444254801749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.8981000000057994 0.5586273727052703 0.6303154155382146 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.0081770505031904 0.4495528884006782 0.6297815176411184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.8995585798274961 0.0102823717225204 0.5684860698671782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.7726557833294934 0.0061217606956745 0.6305198970500033 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.8960269215045180 0.8892357487662159 0.6278359779393590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.0082036752719748 0.7876634744857263 0.6301570947935479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.8875227499528905 0.3393310485741018 0.5663814199418404 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.7818734012616073 0.3418837251453205 0.6312023739395064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.8889746568695907 0.2298873675969574 0.6318033886138436 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.0131992107833512 0.1225578542744717 0.6299902284844289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.2279201248110144 0.6699271751956535 0.5661006740237210 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.1056037294929221 0.6739217972948207 0.6284622480482692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.2291125245424660 0.5596680617033252 0.6286117738505200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.3465607773351205 0.4577724115522756 0.6302487949894401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.2251447565454053 0.0090760184231048 0.5650941039459849 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.1104480090863185 0.9991950592858437 0.6305757630993863 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.2307851790722313 0.8975552904179672 0.6280567735062972 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.3387850591188867 0.7867958053902454 0.6287269072338836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.2262726572476920 0.3443331576544970 0.5651924566114382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.1085423595975333 0.3349631191604974 0.6302837943269539 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.2182151437983638 0.2208335543598311 0.6297575976406455 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.3407402704016383 0.1268642422849146 0.6290114667459357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.5593157939544787 0.6778750565203581 0.5670568371255023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.4462613128894278 0.6660152621006000 0.6314559700425870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.5611895265205235 0.5640837321823073 0.6307404893565416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.6785251852207461 0.4581030292693106 0.6278388494705350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.5638396636561681 0.0079050434506834 0.5661116123519712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.4428205014266621 0.9987495961520728 0.6310396668055146 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.5623167597201109 0.8965304785032150 0.6283164405333904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.6656017057478346 0.7839090347886551 0.6292749827234234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.5587653743998161 0.3319721273746067 0.5682027876749749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.4464923407371752 0.3384345773767679 0.6299234160415675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.5630514586400762 0.2296671967560313 0.6278129917494694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.6733720784063122 0.1245473660075426 0.6303945393953204 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0022752484196571 0.9958856024669049 0.4589043749979644 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2230419373881734 0.1039395673547183 0.4588769008274212 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9940060414580340 0.3274381944831514 0.4579248996419984 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2188523570252441 0.4430292641978287 0.4580306162235241 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9952658369333288 0.6599155174691790 0.4584184125952155 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2190520104151492 0.7673364503332942 0.4585564654841970 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3358411347973916 0.0005153189629594 0.4607678221199406 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5615010832074451 0.1127243143343803 0.4594154804855541 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3325312278132062 0.3292131583223075 0.4582300975999033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5513791745072698 0.4324941111999629 0.4584912178623119 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3324969276280824 0.6578837776350182 0.4606148856086774 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5503254078162303 0.7790505776994919 0.4575856069260189 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6598811067842550 0.9915360411802363 0.4596752861480304 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8898761431420926 0.1070833184097238 0.4584861023030024 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6685147541013945 0.3275608965890908 0.4602800488817703 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8844532163897157 0.4437619582185446 0.4590325197771462 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6637333532856791 0.6591736671694139 0.4612371423203572 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8824570247832068 0.7759849308888912 0.4576015165109162 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.7864878271721937 0.4518924229916259 0.5396632918876785 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.0056952463430469 0.5569499921913657 0.5402264122116869 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.7808904481498167 0.7818424621375327 0.5397229348245164 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.9998216914422485 0.8877614489743542 0.5403390487222335 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.7760177940225342 0.1191995206772778 0.5392512137563263 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.0003280428619514 0.2269042093776987 0.5400707818766228 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.1144894549188869 0.4479745767907105 0.5396520180432766 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.3377569681794139 0.5643704797732964 0.5387895583116495 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.1223865310541380 0.7896665049845442 0.5387653093297431 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.3379167169012228 0.8915431086637483 0.5404277794350629 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.1142134806865176 0.1151253860515729 0.5402035663387278 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.3337855380891916 0.2261718607696854 0.5408206543819489 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.4410307137129210 0.4431265442982482 0.5405933836214658 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.6630331404133777 0.5564226789652480 0.5422428219339579 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.4398967554860512 0.7770376641289375 0.5422974292883243 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.6712107247209268 0.8996193297528738 0.5413070637960685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.4401621367187037 0.1100396697515360 0.5421105935506850 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.6727284469709776 0.2268757399460377 0.5421840448149318 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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