Buckets:

wplf
/

wplf_something

Files

xet

wplf/wplf_something / openmx_scf_soc_abstacking_243 /094 /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 0.0004982594155684 0.0040895386875164 0.4027686000554325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1080801614356866 0.2267523733442819 0.4011632435276091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2226061370116129 0.1069962660414646 0.4049698336133738 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9967144466689372 0.3320131355145157 0.4041838863119170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1047916611982931 0.5554588991290125 0.4031644636027342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2224780609063939 0.4491732144693948 0.4034661601510258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9944905513554010 0.6598957617287806 0.4028630057310529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1044461433075827 0.8798105578406165 0.4025869718950847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2108789716452326 0.7686562262702549 0.4042199871945773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3272260006159022 0.0011828366458609 0.4024461951564563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4477738324565508 0.2262751936780771 0.4015001629069926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5572492000558342 0.1150891323719000 0.4036979854663076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3223434880653364 0.3251914943635074 0.4064380709508995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4452039531796432 0.5561027264415733 0.4042899742957424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5580941875853902 0.4400764948273355 0.4060988407945583 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3399520777941422 0.6711506481307427 0.4060605185535029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4494980781327376 0.8927388959741389 0.4030211266152960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5529839558357907 0.7687112153526933 0.4047338881454199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6652947311250471 0.9946020853176855 0.4037834641251493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7783891376207969 0.2159287688627029 0.4015847494406192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8875802201452575 0.1070685070323630 0.4055330482983892 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6672909803807581 0.3291073477767460 0.4030268299475814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7809147130611265 0.5534386450957022 0.4012683477582544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8879424666894894 0.4463385151713581 0.4054631552924555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6695315471065785 0.6674947028430173 0.4059899608533952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7839909277559449 0.8930226308483253 0.4030057961117193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8896130473436623 0.7727185249580552 0.4028922614059127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.7713319868677814 0.2173659427841917 0.5964359678531188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.8874986827634864 0.4414575255637340 0.5954166323737727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.0075698837822053 0.3334884380767358 0.5950993166578408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.7875565848997071 0.5645540254764341 0.5951189699907597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.8901146184955504 0.7835562086476083 0.5981138524179320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.0013136441102020 0.6743991185547451 0.5939811345474473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.7811913179846879 0.8900388319086808 0.5934169786832553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.8967195624078858 0.1117197679236372 0.5969845051673680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.0047134964632473 0.0043466600714676 0.5948094759074786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.1168399414721969 0.2257939587731051 0.5968332641760928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.2247608595028037 0.4452631700616543 0.5964803101867082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.3339652423042243 0.3365140028217919 0.5958662126394679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.1188355864936758 0.5632424436782990 0.5964490849934112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.2231609212326837 0.7844701619559935 0.5950845620594655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.3369983140864328 0.6698851751420021 0.5942936030809465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.1105894403232060 0.8855471447558385 0.5971610953950196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.2295792579738521 0.1127602674056706 0.5963449456552685 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.3420953990178707 0.0031276681647569 0.5961668441699567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.4391129925802348 0.2180190863919471 0.5954568244286746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.5551002639596836 0.4477086013270168 0.5987665180364200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.6646222162549523 0.3285181594043084 0.5968598381006158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.4497598456489595 0.5573521811171354 0.5948514540671103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.5604284073205578 0.7795296695168891 0.5982081839150235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.6634723529907578 0.6624447778360740 0.5936505374157164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.4376099773447255 0.8848506993064966 0.5965586052067799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.5557528506860278 0.1151249461584694 0.5978016107876948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.6671822001631298 0.9993750548654010 0.5936474095935670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9925106613080579 0.2233720404026890 0.3907540419789088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1062201996341243 0.1101207136680718 0.3926375314424844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2143750957178480 0.9965964343117228 0.3930794555092251 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9939018952622365 0.5486368887648958 0.3912520183477857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1097480701138282 0.4489010562517471 0.3930954612589445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2203759299709725 0.3330380276758209 0.3903651103416890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9951176269557006 0.8861494861845481 0.3905579157276787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1085998568905036 0.7818861429754876 0.3932944953490812 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2192084961289554 0.6605666601490742 0.3917636680346908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3232277016226744 0.2140466336889785 0.3939362394220925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4419071569704583 0.1073530523152095 0.3905082867238893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5462000101205142 0.9923831025506884 0.3925758741401942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3306136850137191 0.5555843945555060 0.3931577813921176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4436194025369691 0.4442748553095544 0.3933961051595173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5591945865272838 0.3372229008457107 0.3934445492640528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3296759746035929 0.8837566138866724 0.3942176670560473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4386344075922660 0.7703072453266384 0.3903461506767480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5511203190892463 0.6601613536479534 0.3921189339300919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6605460061215420 0.2233797736637070 0.3909375386252678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7805025601129270 0.1089888654372493 0.3909071831946430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8834031325692798 0.9917217884378653 0.3904902995636236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6602504187762320 0.5501701609197104 0.3903683793919995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7752305540270764 0.4415554827377631 0.3918358648062925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8908715744588755 0.3299074935730780 0.3923295132112493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6570817172356564 0.8814853938332702 0.3924114737800649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7796758287542853 0.7806088164890802 0.3911071719992397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8868480253360910 0.6668919379731750 0.3933434952525764 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.7811440499241412 0.4467604498318993 0.6057190894579992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.8921764565630267 0.3380273513386622 0.6065549466873793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.0072133756783327 0.2264255466533912 0.6094519193408658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.7754660857592832 0.7811324319908867 0.6093429884593854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.8902724685357052 0.6669784392191849 0.6083851175401318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.0074534656232629 0.5548370951380015 0.6063938061733170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.7817846236424707 0.1182524307431869 0.6059499504677223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.8937088256517389 0.0026866896825408 0.6080667566441317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.0025493919582492 0.8969759542423462 0.6078711641939667 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.1090937145351290 0.4494779785639578 0.6090619020974203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.2221849633762057 0.3366816887161602 0.6090347285652344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.3400657823828636 0.2226142234570208 0.6058515441191975 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.1185306948768893 0.7814889559440187 0.6057941657605250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.2236379604947641 0.6666511438827919 0.6094144724524143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.3310329514734171 0.5540630352732632 0.6092877805328727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.1127695794867664 0.1178821508924847 0.6062610472836171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.2265069253299173 0.0045328521962596 0.6059746549018868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.3399781842786832 0.8867733122464012 0.6071834430283743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.4494286207704988 0.4443305067305839 0.6075614684284695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.5539289149479794 0.3379867805744844 0.6066521925139714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.6732218199216796 0.2258097307322814 0.6067220210580629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.4410003009631587 0.7790110597017190 0.6059400320648816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.5577546462162831 0.6688154253638684 0.6065120338896666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.6640211669237855 0.5531815303369242 0.6068138270504648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.4405197558587226 0.1120881401086569 0.6088180428438164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.5508622702136976 0.9979034198645788 0.6082875504508768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.6668864705902233 0.8860382299762743 0.6058579611890632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1150084438173371 0.2212260404650218 0.4325577607040859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9932768707353982 0.2198757839926847 0.3714866667082305 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1070978792718988 0.1048429062334133 0.3699117460346759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2256223823433096 0.0049331532996342 0.3684083318389831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1030470008965296 0.5485755264393611 0.4342224982861256 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9977246339487605 0.5517482789311525 0.3701685898015474 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1121268205014525 0.4340895819237341 0.3689497059320642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2249559753363437 0.3344042004390308 0.3694507686467567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1044541143305284 0.8820168788897677 0.4314142682424963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9934822926027662 0.8899011553931906 0.3706067262220982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1102683352830850 0.7765794888522596 0.3686785467420761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2275167757731889 0.6745586643123445 0.3693447314305860 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4361421131004350 0.2174164543222458 0.4343962403557988 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3285561729674711 0.2246969026245204 0.3716640307547027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4428733238776591 0.1005751306271439 0.3688152600703111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5475634300339183 0.9964532560610150 0.3691895936016614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4431862484705630 0.5557297718486004 0.4344178137886665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3184193663616655 0.5470637793853367 0.3689254430844697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4366232831678695 0.4390643870481082 0.3687429187310026 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5625572033231554 0.3388996344339517 0.3686462038047910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4408442905078729 0.8875586921298297 0.4349259388349172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3287412302337365 0.8881063449449689 0.3713268506108538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4485456994959631 0.7757224064510984 0.3699884140273411 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5557265875173417 0.6728043963377097 0.3684138183104968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7763764507669273 0.2251005901617111 0.4320639842867698 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6577911411189664 0.2227281777405735 0.3717630786350537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7791761652525369 0.1093298966110455 0.3683377762204039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8806405000413665 0.9949432679160379 0.3702124055549714 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7796588228999095 0.5530730569567294 0.4335715468622310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6533903900906910 0.5507401869953226 0.3719709046147040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7732613801136737 0.4376366794464703 0.3686738373046585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8975522617668743 0.3397934358974272 0.3699751606784321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7752478334215813 0.8931612967509398 0.4343676903130890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6583769119163057 0.8912518404510085 0.3695561418354106 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7757824262841256 0.7775670039494492 0.3703312752363450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8895102681119080 0.6638926475624600 0.3701541841320794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.8913543080097119 0.4495361296642498 0.5680988964785545 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.7780174847977140 0.4420623718709597 0.6288346201447907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.8956961697914192 0.3362062266629234 0.6310865531832652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.0081169052731686 0.2264574555973390 0.6318075975446836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.8945007974893614 0.7815881303532799 0.5678882135852817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.7762456579527689 0.7818249121615877 0.6306286921432629 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.8934357157684371 0.6685712270019238 0.6292697387293610 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.9999856977692210 0.5550980845688187 0.6288234899203103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.8946674933608103 0.1093990424447199 0.5661876778032688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.7787209004555031 0.1152049344908699 0.6280643568018132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.8859983241646212 0.9999624504732232 0.6310711876753661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.0106150930074260 0.8945845021817241 0.6294590823205510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.2293063395936762 0.4488220581544839 0.5670530972787794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.1116211765793788 0.4479920687878844 0.6285974819497161 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.2233956396960760 0.3346986403839392 0.6298752404011843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.3416854737077590 0.2274568296337898 0.6284866643269155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.2266737433878948 0.7824649665126618 0.5679723508470726 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.1162261873398556 0.7848607420267809 0.6292591503674708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.2206898557691855 0.6640153398068696 0.6305828905340249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.3492814281170490 0.5677539516407683 0.6283727468717020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.2168171648912395 0.1081667991580597 0.5658700733089480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.1141408931246538 0.1145533476253542 0.6304574404935870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.2285819526235490 0.0027489687910228 0.6283303694760528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.3419047523504569 0.8962885010953334 0.6314689783997740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.5518761795864724 0.4405330172806030 0.5671008033785319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.4433922291561198 0.4408790180140295 0.6282053853956396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.5641317893123144 0.3373857579682567 0.6302221615637713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.6718268271002963 0.2335191725804334 0.6315379968773321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.5638273326967864 0.7796979507383274 0.5677486587636231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.4480535287416604 0.7838313810319204 0.6282164006997921 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.5642117231898190 0.6716099848366217 0.6291003360743642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.6775945854899553 0.5581656544008647 0.6286540608986303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.5519415050962921 0.1090171379960999 0.5666322802698091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.4437449189194409 0.1179224572863846 0.6294674628646429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.5485145976134678 0.9921105688286160 0.6304183728133183 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.6775097921240714 0.8933822707182962 0.6306591674801004 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9971545902426797 0.0048942858696789 0.4574852306026443 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2260329490138893 0.1149386448806259 0.4615819640813760 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9937026955631547 0.3281700332127067 0.4605283990447191 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2210640675862732 0.4376627973236074 0.4604696478259288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9991148610703369 0.6645583528708200 0.4609705002017742 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2235013507379864 0.7723780398520737 0.4586249282964221 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3311588032606409 0.9987592350596444 0.4590616144134061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5479450198123520 0.1051564901891433 0.4588686077981451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3349191798313582 0.3317503843955243 0.4573698490742409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5573359653127646 0.4437432272547981 0.4596062672463093 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3361328885658327 0.6689425510295448 0.4604584722541448 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5500584594012288 0.7770363659747997 0.4602896246280589 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6651811812604210 0.9972920638610309 0.4589341815381205 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8799931046304105 0.1031655293294311 0.4587064091816799 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6689217607923483 0.3341954837419149 0.4595290626179253 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8909134341753425 0.4480036285408089 0.4594141407851931 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6667545547668633 0.6580087978329469 0.4609105601165425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8844926606685879 0.7819889127760881 0.4604440321347293 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.7828446495739145 0.2267613107362787 0.5394649183426593 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.9958812801274457 0.3294300326467665 0.5401486906863070 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.7846616154304269 0.5614489316087981 0.5388161838602313 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.9996413475809992 0.6619831427593132 0.5392580898164884 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.7730039831168126 0.8882127226031624 0.5396859970909259 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.0103311827719655 0.0068174696419653 0.5406917902575895 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.1081524844247743 0.2212451906628280 0.5397415273849601 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.3406234633565707 0.3368983559923798 0.5388125733462765 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.1132725521730269 0.5537586272397493 0.5398979893684325 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.3364663630369899 0.6759666639147081 0.5411557573145077 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.1119332275445790 0.8936966583893670 0.5414809934245224 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.3308968697389630 0.9958345001709307 0.5388193336283706 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.4472372141410388 0.2243946742215702 0.5416031352434394 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.6686046019014171 0.3375652755741338 0.5399618936203857 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.4453372767234879 0.5561207067966850 0.5406669827272627 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.6664591107151766 0.6734460748006764 0.5413827361981131 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.4466139104639214 0.8914074962720182 0.5415060077600096 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.6647479016427245 0.0054031695422922 0.5414253171676873 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:: 727a58965aa02fc281308aa027460c4f593ea4ff57c5eb99e93229ab002b79cf

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