Buckets:

wplf
/

wplf_something

Files

xet

wplf/wplf_something / openmx_scf_soc_abstacking_243 /028 /openmx.dat

wplf

about 2 months ago

download

raw

25.5 kB

	#
	# 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 0.9927424961709446 0.9975428195613505 0.4066833306352998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1110739566214486 0.2214454469420501 0.4041407168911263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2160869928791349 0.1109593327572354 0.4088575981172020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9975539317247178 0.3397492347617492 0.4084729948949798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1079308858507907 0.5551950221332431 0.4065989532709120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2202567704546047 0.4371688862493746 0.4057175028841100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0003344027124912 0.6665029336945055 0.4070050823249286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1133277188378435 0.8886423713140063 0.4069229915887515 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2131908390117594 0.7721965157106324 0.4074426039715546 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3355720784026949 0.0031344675396267 0.4077083957122739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4467449027974421 0.2196408293412949 0.4070264239442692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5562793559398941 0.1073836527685639 0.4055702381531539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3259928026397078 0.3301680944255200 0.4052642323974615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4422198920569115 0.5541628613874233 0.4073001460096004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5505969111660829 0.4389713244184544 0.4065581233541781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3368417422099815 0.6661387296449501 0.4084155823071418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4464706292032868 0.8846772428646652 0.4067437707312440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5512368468340342 0.7768811477454309 0.4069836917472521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6621572284932610 0.9942747922725891 0.4077737822308862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7780177388341819 0.2202405053107974 0.4066859859753221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8949005157761460 0.1144026552186395 0.4067014888072532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6643617459424428 0.3288896034693858 0.4067732656418349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7791841854846480 0.5531228084445018 0.4068604213900479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8886732132975494 0.4410804656193492 0.4065887687500275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6625178400805924 0.6632739157224402 0.4088187827976649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7768022509461472 0.8849196460385901 0.4060655555196979 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8877756459768208 0.7716099134291718 0.4085163379832331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.9993840760407383 0.1107589037477684 0.5919483746606840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1160271962274940 0.3324392312536745 0.5944334220801969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2262273920579698 0.2207238448003981 0.5947270625993207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.0048198383570153 0.4451594110275583 0.5931869977326053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1098296402352579 0.6601277112344588 0.5940181127863350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2219220289469529 0.5604667760432520 0.5921895596008888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.9980782002777793 0.7749807709814536 0.5923907185465555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1144988450621426 0.0005412220050584 0.5964621344301648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2264607555920275 0.8893282206417179 0.5919369583819994 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3354022349778629 0.1067734205334356 0.5948810808261025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4485922096095830 0.3278964174304118 0.5926195744642245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5574055549820214 0.2205867110420581 0.5931747145894338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3414603650511349 0.4497260575734601 0.5940237503627197 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4507243499861255 0.6717665494833325 0.5955860053019790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5493296852991871 0.5510677696224681 0.5925919222768864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3319648569708315 0.7794659275728771 0.5936756386768015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4416729109416410 0.0003619637543520 0.5932710517940314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5535315264806230 0.8905794257922534 0.5917752126821947 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6705096422966502 0.1051910843938585 0.5933996536794864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7849795801808084 0.3383282394795894 0.5947077590144318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8882460568087853 0.2290894943587432 0.5910252955366385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6692768593297622 0.4512404565951892 0.5928895709289790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7797056663652812 0.6669463910224898 0.5963135755755548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8902382440330886 0.5595014669653714 0.5941578697177445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6691160565365943 0.7752039666258205 0.5914992019254774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7819180670792868 0.0039214154020562 0.5949567156046253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8894985480911759 0.8892403221785501 0.5933051825912078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0001548558727180 0.2234790052234836 0.3953646041304986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1164359930083985 0.1169648836836794 0.3948934639484452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2207517783495387 0.0071529206923553 0.3930649586275525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9892578080978447 0.5506073858963109 0.3965271852401124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1126862587195988 0.4447303567383676 0.3948329146291473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2189541171164842 0.3268369834683014 0.3932322953761039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9968397498744436 0.8949677718145513 0.3942803052840686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1129839496506207 0.7806299695046808 0.3935534986094004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2138438916043033 0.6608781801460464 0.3933741642473799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3309575437564110 0.2287198252013679 0.3936891884260641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4455343755031803 0.1080142085292093 0.3959898676445653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5528256595524224 0.9940292554909748 0.3964161300810376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3250393068340563 0.5556890346929225 0.3931228330453436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4448755927136332 0.4368057057427719 0.3944005084976809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5516361206144071 0.3357185404920308 0.3956287514048689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3259875625685802 0.8833462168415198 0.3947939702450413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4418399014332712 0.7778493390678196 0.3928373267097103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5562506770273974 0.6618050480330090 0.3964015566107201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6587604774745396 0.2212765793981135 0.3956219141744947 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7773513052662152 0.1067789602853831 0.3966795572816318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8854918320859024 0.9981490067551765 0.3944768006160354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6703197990609854 0.5596795643411897 0.3945614026371903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7715146810401270 0.4397828916332984 0.3936498736099582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8892973180740813 0.3397449794628066 0.3943299568923818 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6673748014485531 0.8884659578089921 0.3955809046431427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7734037282922296 0.7800337268360678 0.3964360804711797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8838652751807912 0.6628346607101758 0.3962059107625989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.0064303611591525 0.3383654804084392 0.6036716572896236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1143416437056035 0.2213328187031004 0.6061614827428098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2180075631811171 0.1108013270925145 0.6061876013298213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.9954794426646936 0.6667989826601319 0.6062163132467435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1107243891219575 0.5609159207192163 0.6057524639834442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2240079834609136 0.4442162228056452 0.6035974035256755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.9992066544942118 0.0058679544490136 0.6042240831942015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.1201957701673049 0.8908811692749105 0.6039466066317751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2265161009484390 0.7825696322501389 0.6058402746344066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3293825021461957 0.3328540788819078 0.6040104907407988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4418261445172755 0.2172159751011320 0.6070269225857278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5530570407813574 0.1075836721434373 0.6058131646755862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3308484526305775 0.6711528781654152 0.6042083705325848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4471034791120476 0.5613990249927786 0.6068467755977445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5634635155867054 0.4506382638071382 0.6052828621215756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3369736536576548 0.9944558537943909 0.6064785231275092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4463514748473024 0.8864775482846642 0.6035839304746249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5671227779288478 0.7851556666956749 0.6068748806097889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6713451712941171 0.3301381977645958 0.6049823661732170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7760835113038096 0.2152697106062472 0.6050214139959942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8855995564748222 0.1067924894916038 0.6068752727419305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6673081885022228 0.6699740364795006 0.6047306538971946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7836418990388717 0.5580193638367362 0.6068196460021248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8944305579209010 0.4416629717622824 0.6066475954473985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6668812213637590 0.9994430533791422 0.6041237437732562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7740665134384336 0.8833366047510919 0.6072134739715538 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8925352936194071 0.7838544873479105 0.6061048752834671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1070429197454887 0.2163479184990467 0.4363234124480981 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9890133597030134 0.2175890810048546 0.3734723504704558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1097116136128752 0.1136597491676886 0.3723504013906375 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2205464662107943 0.9991311693490237 0.3714117188616247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1108042397713744 0.5485373292179270 0.4336725760118039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9867419996053511 0.5495526938629509 0.3712948594926893 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1050187126281131 0.4440317636956321 0.3716541794050569 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2215892325251378 0.3313137808360270 0.3715527135767933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1066430990138844 0.8857281133229146 0.4338705333518800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9961269096740986 0.8895557622693263 0.3726877408078273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1080966337657296 0.7717757369381214 0.3710001470723018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2241476260981235 0.6687460174602383 0.3737235338052169 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4406297544196340 0.2156615095017310 0.4349148784052945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3239104466646606 0.2172970454212435 0.3721715274232694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4478452450156824 0.1137016439409399 0.3739913470336579 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5595387324191988 0.0073556188355964 0.3741953621383936 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4389067010499892 0.5593522601244677 0.4358782374613187 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3246980803688692 0.5504197780263494 0.3744371281577368 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4427504113456597 0.4366083397773832 0.3724315314696257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5541407218513080 0.3371896513971794 0.3711270859651465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4498175025854451 0.8918421189755801 0.4352388094785992 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3283387267554127 0.8883771105595758 0.3707744657824359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4430710136994181 0.7690866683474045 0.3718374762820790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5607214409261537 0.6702170003494426 0.3711710271632950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7723625711834735 0.2197091742486059 0.4338741348830599 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6599362052986055 0.2191017567267469 0.3714400139216120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7761893689699099 0.1112967183995862 0.3709562843602095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8894380619689534 0.9988046707706294 0.3708988926334044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7726754504963396 0.5568065960035710 0.4338977302955185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6631099984037589 0.5506553187883415 0.3734495858462859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7752871095828977 0.4410459095524037 0.3719073397597402 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8931356056217435 0.3310906895648413 0.3743720722791806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7763876192682532 0.8843067302907069 0.4353335511306477 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6664475293690688 0.8939436497998822 0.3731245027807589 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7768201070116503 0.7741149054013949 0.3738002099841084 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8888850219889708 0.6641668481354708 0.3718996199623028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1192631613835209 0.3361843450242815 0.5634674841518259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.0018773971202639 0.3329426891339124 0.6273594263224620 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1097809980137776 0.2205682169505968 0.6287517668465877 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2290445285990644 0.1100910648205934 0.6271150258050290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1101376897329199 0.6656366684776670 0.5658298997967940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9983518824499078 0.6729204260579338 0.6288457978268855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1129879653774005 0.5522464424522436 0.6290784412914369 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2284290454017582 0.4525098862881300 0.6281505700273349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1122414323752922 0.0065346418191763 0.5637743424077201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.9947375801848758 0.9950061316133916 0.6262006893939335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1059930986915666 0.8793441743635245 0.6265405961020976 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2301862562803401 0.7849109995450746 0.6272167842688855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4476807289102633 0.3272340590905161 0.5663044070602190 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3274810981847709 0.3353895669152597 0.6280192927400430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4476960212083578 0.2213345850307432 0.6262856242522539 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5586370939742984 0.1162539329274674 0.6288854173062470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4487709503763328 0.6605600306656932 0.5647920675608580 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3239843415750975 0.6631402613362835 0.6281778147977244 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4501197189815019 0.5551665955306101 0.6257757078624706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5559624919404481 0.4460896439417033 0.6294136882941094 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4480108191109651 0.9958363251062236 0.5646815463381691 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3350212715935424 0.9963534460071412 0.6285729230576994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4464938785050646 0.8789840585227698 0.6284491680743882 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5616191968660248 0.7867876228728190 0.6268077109965765 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7816339199899822 0.3403649002777959 0.5655652162717157 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6613642929295154 0.3314358890553183 0.6288626593526506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7809871960612667 0.2123537469191610 0.6270539093539952 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.8895745312203457 0.1156654801500473 0.6282388783106123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7755568929370603 0.6679223445333132 0.5631823624881642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6557560160781700 0.6604454175884311 0.6254836384825213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7747002497766201 0.5531824364543133 0.6286481726055059 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8950810328537879 0.4454291777037424 0.6287221662593868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7841454891399845 0.9981338796208821 0.5659053353639822 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6705330642181325 0.0059186109195217 0.6283461863368501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7835187635860776 0.8889241060672810 0.6270955358126682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8860915919308099 0.7763533360846890 0.6290169833284502 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9917200636131036 0.9963697596437148 0.4603249710626557 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2268769526603870 0.1172954418245608 0.4629610169156385 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9977394749274473 0.3389918418236187 0.4623631772998109 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2224445227429148 0.4414641407635110 0.4616419696207887 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9931918829569110 0.6647122221159099 0.4621165984851611 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2200301828285697 0.7820412322950291 0.4604037954699811 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3288043617255982 0.9995246043599917 0.4621416488282888 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5538918108655934 0.1103743071385369 0.4606248783541599 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3370543007796692 0.3376210972805384 0.4630870534570030 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5537479775378821 0.4460093119350129 0.4626155217472022 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3309469129767877 0.6620248952407920 0.4601292630759409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5597703811615996 0.7835472171042495 0.4621322644682369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6642025502062749 0.0039203361053144 0.4601031899283363 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8866694074170086 0.1115478070288333 0.4612012841833578 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6626992068083222 0.3300168695498436 0.4623516402122552 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8867148669715768 0.4376332218111014 0.4601823551125115 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6684948706334952 0.6716045030387661 0.4611748280641851 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8839295481808335 0.7740103260350804 0.4627020576725335 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.9975212562507564 0.1087722923874920 0.5388589521018151 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2293568804684005 0.2235398622248196 0.5384741970565911 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.0096527345236531 0.4492696029687290 0.5372290752164681 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2274154824720813 0.5543964890067480 0.5366988894624780 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.0036692257541964 0.7715420903759077 0.5380630054193156 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2255057437257164 0.8884816127201089 0.5386622190710549 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3435105388494953 0.1181873846240430 0.5398639953750287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5575228392597664 0.2177722054324508 0.5380149876330408 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3372789443517388 0.4444216121460779 0.5364868459107294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5554384933146596 0.5536355749737411 0.5362655113029735 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3340519546044797 0.7818306903133770 0.5398015541062342 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5596126746079370 0.8918408472707533 0.5361769555581336 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6747997944865155 0.1177730189512266 0.5392478792663854 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8889250093838171 0.2192382091553839 0.5396047722429607 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6668737640317657 0.4402469857198134 0.5398109101841485 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8915231447000264 0.5572492158222559 0.5378898582720786 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6668695703146693 0.7802292734311692 0.5386850783174664 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8880266466689376 0.8941570224606493 0.5377389162886446 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 ##

Xet Storage Details

Size:: 25.5 kB
Xet hash:: 70fcde023522e145b61def8fe7369c7612e15796581d939015c17f26827d1d80

Xet efficiently stores files, intelligently splitting them into unique chunks and accelerating uploads and downloads. More info.