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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 0.9965968339883983 0.9969065845661176 0.4057955587722127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1218625130772855 0.2275639468753673 0.4027892390201968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2244882593921305 0.1170953923114515 0.4073537089350158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0041245828561048 0.3374521800331945 0.4042525659405249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1156577694499105 0.5581414881584529 0.4027103156091955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2250907310674142 0.4480686605345773 0.4074583187229486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0018328656142983 0.6672772701918763 0.4044534710871509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1134310912240465 0.8929261095547765 0.4048276519501164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2287010273536061 0.7725865325164970 0.4041927496870097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3383500698075905 0.0035819605228301 0.4047414193018322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4509081005564719 0.2198969748767446 0.4048419070686202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5571397785724409 0.1182866728793837 0.4041948497648575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3434827674214551 0.3360714210454240 0.4046280982340451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4479992003412883 0.5526158742921321 0.4053849853304318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5508402685352288 0.4385289000639877 0.4051345731720133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3415161761296999 0.6656693791438492 0.4077731897097008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4518672048936916 0.8840041666946730 0.4047724464146380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5620118273974359 0.7819236606870895 0.4044436864697837 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6633001699011118 0.9946796108087193 0.4072880902747362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7796298236453439 0.2195331832766601 0.4048481137045885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.9004986186588030 0.1162679017661760 0.4049475905634682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6721597806130395 0.3384873234806220 0.4053316172683809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7809001780367129 0.5559798641754696 0.4036350798409374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8984174709913672 0.4455397726961616 0.4079983847816313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6741407536198964 0.6705187359471866 0.4053845559041304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7820651653165136 0.8918565175856044 0.4060897202435214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8973088691578556 0.7827596953754565 0.4059298850048575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.2178779217845387 0.3301524704640325 0.5953270896529653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.3291663748370853 0.5498597682019659 0.5940668501936688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.4404670843976459 0.4434558965513302 0.5936669951617433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.2121630012247421 0.6590694088157190 0.5958321688874426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.3213417515562564 0.8825315779743196 0.5962021764447104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.4417530513959395 0.7698075622887365 0.5929559392035546 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.2171034083724191 0.0017673456326919 0.5932129232613271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.3313215668745415 0.2217053094169400 0.5942146873706311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.4352716268041086 0.1058736641260723 0.5957711811568724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.5500135414261232 0.3253976096050620 0.5927702635191430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.6637352208461177 0.5526310334527504 0.5945431312107781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.7741484037625781 0.4412611762049171 0.5923806077089684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.5549925310356149 0.6665879841758302 0.5924852989903415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.6630551353201866 0.8926656979136937 0.5954752620602455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.7666282772456438 0.7713872722967317 0.5940609158114877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.5559289358384417 0.9984200708259722 0.5954949754802086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.6576944740849425 0.2213771885317465 0.5973623469477317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.7721466198859526 0.1098986898565067 0.5927242942444917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.8863332760812520 0.3376537143017681 0.5921422588078312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.9982206540395223 0.5514939134417026 0.5958718469983471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.1018148928991812 0.4363603006270662 0.5953133798583408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.8874695619022036 0.6630736108339048 0.5943898928234888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.9887296265863000 0.8809525578324402 0.5951529315384508 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.1095761895909542 0.7721438920750887 0.5936102204866376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.8880068295442003 0.9945153269263443 0.5935129782478961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.9976638991823285 0.2202823692800955 0.5966824217316601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.1067848890053038 0.1149358193640138 0.5951635305492777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0028688624663462 0.2268996425506859 0.3931409967599596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1190127139739794 0.1081075019774483 0.3929173548799795 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2295704395988298 0.0015526600626482 0.3955156244402435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0094787595478309 0.5555883914326997 0.3920268637639132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1215167554285793 0.4491585792179996 0.3938132112742425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2295022319461968 0.3285147166185504 0.3953788656114787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0070027850150205 0.8945957927571530 0.3918653402156733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1223392795657282 0.7796711052066908 0.3941593592329234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2245226810236557 0.6718031030687346 0.3937260239018627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3361795398068433 0.2289928365969227 0.3954209810964432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4531339875049010 0.1096611308050069 0.3934739408597303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5580808255427546 0.0073105825650687 0.3918393599408269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3387861957522117 0.5551435578551904 0.3929717985130833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4484887226448968 0.4473433224023685 0.3948414602925431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5596962526996210 0.3340190160644699 0.3954403078421313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3372790295185107 0.8831560726917561 0.3943762570584408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4467473077674644 0.7753749745107362 0.3932373738155968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5526376470483345 0.6625764743895620 0.3936903214918230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6736584780791816 0.2187580007488248 0.3942539836616076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7784911920149992 0.1065352226128848 0.3931951732602357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8879937783431914 0.9960840615404980 0.3924805039260830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6754269390082017 0.5582331002984872 0.3945595571749479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7747665127772932 0.4420614949158311 0.3919782701791978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8923906846815403 0.3380225557773748 0.3942738165673295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6674170130177027 0.8887705335648015 0.3944409690807952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7795045330387164 0.7836095272663953 0.3936502348623168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8947481039145478 0.6747841000367452 0.3937833095210227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.2110675804129705 0.5543353969748976 0.6058173791055476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.3265864533711576 0.4442602526697996 0.6042614604723268 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.4401690036486274 0.3269514744414102 0.6051700943282029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.2168606182864016 0.8836734512708118 0.6075967544404052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.3365165279069787 0.7809429307127137 0.6048549824847853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.4429762892878714 0.6728373783313986 0.6059043374152409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.2201408085601161 0.2167676465980554 0.6053600660952868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.3236338155241958 0.1036887068822061 0.6062738761575964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.4433018287941988 0.9963886204108909 0.6044442969661603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.5496751336543472 0.5605573047798540 0.6081088681699164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.6663227351979240 0.4494789267920102 0.6065111780432106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.7755609307579433 0.3377956263678928 0.6066612724093465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.5560757657001965 0.8939932042038133 0.6079844928144299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.6578314699070905 0.7734205073702886 0.6077648775133617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.7774281754050459 0.6618348884625448 0.6056302767733537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.5560649367643635 0.2242460925024019 0.6063874168808168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.6579632281659423 0.1039681234321495 0.6054652231545016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.7727987501132850 0.0041291668757659 0.6047251056516519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.8846779769930987 0.5513304742851349 0.6073818171431864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.9948117134860801 0.4392388507011422 0.6077676502214089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.1119637980293737 0.3365005093706153 0.6074967668483912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.8868602795863012 0.8853114256962723 0.6061238395621630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.9942311420825410 0.7730404083077822 0.6077733265504597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.1048650883708972 0.6673820609777101 0.6077989239122470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.8902590993304240 0.2253850465838206 0.6077150630513910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.9941798953634182 0.1098065927285916 0.6054707246818426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.1039573170007658 0.0051837353376961 0.6077283592224433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1178270279394282 0.2195588043865315 0.4364759914636585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0042533974354757 0.2248320988153075 0.3735350145627285 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1096481040397702 0.1045275019868109 0.3699160314843129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2267150484995623 0.0060126521614530 0.3735689705338793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1171253351768901 0.5629051233881497 0.4333445572106807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.0028310401824367 0.5579783343803226 0.3697666087712196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1232776507899134 0.4449961187730719 0.3697902841929530 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2333684765167296 0.3397699644345112 0.3730654630211696 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1165300256857474 0.8877269135602646 0.4354366554161949 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.0059767115098975 0.8885239610633735 0.3697433981696973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1208720984283195 0.7752371975686690 0.3731745022536636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2380970966880865 0.6746825679449248 0.3731182567240373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4447995000565995 0.2246236509714415 0.4350096066486446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3376356867081036 0.2183162458723777 0.3713263130232352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4507324809602071 0.1136868133782295 0.3718457450287480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5614652768345791 0.0087117209558644 0.3732716277427416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4457252525116062 0.5586787704465697 0.4332319160010762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3338256316366592 0.5616127359279131 0.3700431642556704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4444899564392852 0.4413848054062532 0.3720362228041004 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5638899923991944 0.3424010951833065 0.3713260946407739 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4502956041670216 0.8908245736658562 0.4353780291320614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3379718681737578 0.8936160867818330 0.3718042736110883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4554664436852764 0.7814307000256784 0.3704919368108555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5611633168143667 0.6654353993687132 0.3727022718378639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7837395533790309 0.2176755221973994 0.4336218567291264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6705045843867932 0.2214315254773665 0.3728652428225917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7822216988439603 0.1087275735829771 0.3723970484719785 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.9034649050883689 0.0082688463165611 0.3714973707069082 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7759894035706872 0.5535953047441726 0.4334263138636797 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6699871595374308 0.5522285717494381 0.3733914310062306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7781324927211213 0.4368691901425925 0.3699718994931856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8935629525413239 0.3417388434083665 0.3728222859218967 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7788409490771965 0.8870133421739828 0.4359577627534557 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6721171643481082 0.8929899617262370 0.3708510066403359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7833732284952991 0.7741421586192644 0.3702515995878318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8935065435506029 0.6723175903850395 0.3701596204678132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.3294658991315981 0.5544815448820476 0.5655257262075688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.2176739061989639 0.5548599333853583 0.6269072110510776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.3269516731671820 0.4449609152786546 0.6289027287785731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.4455220777878036 0.3349115263805403 0.6295267066986679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.3218098919129594 0.8809354634693203 0.5637745544587541 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.2125824021725321 0.8922244266545720 0.6273600610695990 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.3281238945579117 0.7687756768595934 0.6302620200278075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.4479990912280288 0.6667156451845425 0.6281372590341519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.3233992746646641 0.2185430933821872 0.5638690702246780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.2163907354795048 0.2282224305227921 0.6272904953094067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.3309040903932199 0.1113426005934721 0.6274464149415910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.4453686458119944 0.0039410044433666 0.6298897702118909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.6681951181224944 0.5541881289822347 0.5653201083838022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.5488919297886178 0.5589889336074899 0.6294075828919324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.6578963632553352 0.4336182144591719 0.6299655992448594 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.7785914654768047 0.3399815638001970 0.6281671564228790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.6617829386818868 0.8810783279263157 0.5663044210090122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.5420052825579739 0.8885590498167030 0.6284918168455849 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.6637456429338944 0.7793090101630316 0.6268881346220535 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.7743929198806850 0.6644390537323105 0.6284094804625248 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.6605772231810370 0.2279213237176341 0.5658510540471083 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.5407687263278734 0.2143560319336004 0.6300712753240213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.6654485755369193 0.1035842316982568 0.6302632283627817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.7689179032464752 0.9993307642303521 0.6271538916096869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.9924151042982929 0.5499252495475231 0.5635405735130460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.8769085920720475 0.5546637246889348 0.6288232950178360 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.9979559941555337 0.4440056433829749 0.6295518645605719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.1047347315222234 0.3301598430951200 0.6277734593395883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.9947954203296097 0.8885592844464055 0.5662956452135253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.8736056140369239 0.8812824710166951 0.6273037613724555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.9967359616517801 0.7706707018539517 0.6303478629131326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.1033752595194703 0.6645768148212203 0.6264153663428738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.9957516887405395 0.2258206446020604 0.5663416049627606 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.8803072457460802 0.2153041618630375 0.6275227831258713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.9937176593029090 0.1125559760342189 0.6283189088298946 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.1019601088471047 0.9982301786571320 0.6302987588083453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0081542231872869 0.0036079281934882 0.4623596196355145 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2285674056992001 0.1085032261189619 0.4614499444797673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0035185444738989 0.3356050124622150 0.4606311230720089 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2249593450597508 0.4455189616906722 0.4613639948166333 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9963242002647019 0.6613128027889978 0.4599685319446338 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2286475021383322 0.7774962395664110 0.4626240121693778 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3423564434847916 0.9983275532722723 0.4624976105878442 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5527834127545498 0.1080717204777183 0.4623252814610474 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3428362015943411 0.3332953000321937 0.4590849905248614 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5525904893530341 0.4418944742476006 0.4628039140378262 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3338992667824461 0.6669923558818928 0.4618386907698684 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5575053404692263 0.7736425500943708 0.4601338012520258 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6708597735071413 0.9966205811468131 0.4622161397728470 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8940547123132947 0.1084884434771396 0.4624086851962501 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6754466400500690 0.3378853505631502 0.4623247428488588 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8922653880338023 0.4470595079290831 0.4600184574500956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6664352370769008 0.6638669469728526 0.4592340673970110 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.9014048853227072 0.7854627509427460 0.4590537649158370 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.2104203045842690 0.3265522013403326 0.5409795602939101 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.4329581784360654 0.4372643771149082 0.5408125635287324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.2234035869685151 0.6671627793968433 0.5389280420020985 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.4340488091578087 0.7746626158910204 0.5393681583679958 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.2190015397686648 0.9974419781869005 0.5400952320830418 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.4337535875226662 0.1070185610411372 0.5394109254763747 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.5544314968174681 0.3327641672322655 0.5370890245501431 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.7789504932805764 0.4433720590563224 0.5380765048230348 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.5546213014354776 0.6689101655894073 0.5397970649971935 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.7732700572710037 0.7781973159275398 0.5379708702992275 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.5477791706530911 0.9945425103847637 0.5375005146953257 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.7778178325880545 0.1132584205317007 0.5400549110997699 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.8862655254542333 0.3253377856611658 0.5373396205551016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.1099964103983492 0.4419382945375450 0.5385906514109533 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.8784372714227081 0.6615700468046100 0.5371040242516172 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.1103827094023164 0.7824289718766360 0.5378545598887559 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.8800887146377759 0.0023839410677311 0.5376990434975434 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.1053107895528633 0.1083676924823264 0.5390832247763817 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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