Buckets:

wplf
/

wplf_something

Files

xet

wplf/wplf_something / openmx_scf_soc_abstacking_243 /043 /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 0.9964555501542305 0.9964276111050979 0.4061309504729897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1058432313960435 0.2278457460286394 0.4051893165861094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2175468810129667 0.1075560185302107 0.4064523082396511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9993879148296657 0.3271477375347954 0.4044691836328269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1100680345448756 0.5589435019098050 0.4024878517582745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2246535414529547 0.4463485125689583 0.4075537243191101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0043882138675164 0.6723927494390444 0.4046257329124402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1128163200170499 0.8897172702827557 0.4036245994936912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2184110208344708 0.7776445279062830 0.4042317581837200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3320840150181545 0.9973833325003088 0.4061570357664185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4404074043605822 0.2202850129769549 0.4032231779115505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5480246995867143 0.1113871236236097 0.4051027129691651 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3291060063473030 0.3403188876197192 0.4059579371962156 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4456120623432780 0.5519623949136488 0.4062914611552590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5582973521386779 0.4499127268471771 0.4075914885609330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3280847251890485 0.6642251886105518 0.4047103676722786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4387454970193834 0.8924074424538438 0.4031248425454097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5544195931899755 0.7777081834720984 0.4075053455001918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6626895488539500 0.0014210840642764 0.4079150712149227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7779206197279868 0.2170993837232062 0.4031638355485822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8883146685129047 0.1151576650487391 0.4041089332894435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6597727987345262 0.3324971355788150 0.4051437477391566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7717773781415829 0.5510334466760456 0.4031696969444173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8839529699579451 0.4433795400455448 0.4066467396421904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6620624153990546 0.6601378983170635 0.4041663801380425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7689987378735633 0.8854459946930812 0.4025557184273309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8843669902665460 0.7790600965440240 0.4050782584641769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.0015509778514108 0.5542914975825806 0.5924866117260634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1170474289438594 0.7714467230775818 0.5954830656563396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2288362334675925 0.6656958491446592 0.5939012636687913 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.9976875870834120 0.8884921729733816 0.5921167189417429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1214488351606108 0.1152760284741760 0.5974736007263520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2304994693425982 0.9983754531407323 0.5944074972365245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.0040833940472581 0.2230540074763605 0.5953898765438601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1164414231652609 0.4421744237706693 0.5939799772660352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2275699878209186 0.3369015791872115 0.5925831923842400 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3393711335891883 0.5542469621806274 0.5922623929655159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4419022419494510 0.7723677713340388 0.5958779225375508 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5650306834979122 0.6715099018336210 0.5958957038700720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3377252901011896 0.8916907936787927 0.5921556497181221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4470381899627153 0.1061060773291875 0.5937215467906997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5561801209913476 0.9958780658416193 0.5958795956180398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3422431007340662 0.2214477595840624 0.5949179986964711 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4500563270251145 0.4395455669462947 0.5967213500738362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5623195328657620 0.3302631078665721 0.5948634583100380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6675362655920327 0.5556943754969405 0.5942028362719736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7789849289519154 0.7728739201406728 0.5938080953111234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8966151602448716 0.6698966110720960 0.5939774263912309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6670888432426165 0.8946675622560909 0.5921398570740108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7725608434951621 0.1056275694502925 0.5950654432398279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8902067962346414 0.0059094758827998 0.5954872632768298 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6636633407219896 0.2194578573115624 0.5958513407106573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7742734306872769 0.4376947926459113 0.5953620244562979 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8878778793387211 0.3338505265683964 0.5926712907579562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9930164332155280 0.2216979011664449 0.3926566057789625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1052353078928989 0.1052165502108789 0.3939375704184069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2186154722648008 0.0021037627571934 0.3928361839341400 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9966899609422423 0.5503867356588302 0.3922533362082909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1042771162630489 0.4372825126737849 0.3930191966083649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2109766969667618 0.3289680883441455 0.3919339427820111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9961097058423891 0.8938250524889443 0.3922028420253093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1067550019770313 0.7738898108871723 0.3933804909309376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2120397043922558 0.6613271857990912 0.3925519378787674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3231364102704005 0.2167087195382824 0.3924190588979901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4417418076018874 0.1138295305927478 0.3924860548906351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5492048948964535 0.9965997026492502 0.3921618911093672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3273710842237208 0.5622512705959601 0.3927330187257014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4445452335156208 0.4406691190727158 0.3932769017466191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5539403174213624 0.3301016270199838 0.3924464927161114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3311331556707426 0.8824373560090389 0.3926381106564426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4477638273793788 0.7829101929268409 0.3927526458497389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5547663680221115 0.6668202258418923 0.3926326985573593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6591580128303578 0.2185397742954796 0.3941414310690638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7783136879971643 0.1060035366192895 0.3940029637469056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8889425123409931 0.9978089900601916 0.3941956327920926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6654180718110906 0.5622322955700386 0.3953854143433906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7740603049008629 0.4408494112456812 0.3940381649446307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8814831679666248 0.3352306984216901 0.3928292544670100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6586118223619400 0.8895608065449279 0.3925585403735261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7741361073113372 0.7735390942397096 0.3925678050737166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8831855891962078 0.6717230821246624 0.3952086115617105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.0066571062812977 0.7796315335633978 0.6050060174602448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1098476820385297 0.6693808255516644 0.6083060102990882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2233368590216079 0.5621213867955350 0.6083343292697210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.9995687251184528 0.1067143268753600 0.6055776697512608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1162564042411339 0.9962493089984384 0.6080659231040927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2285920740302866 0.8938563684789690 0.6050696760713469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.0039663219291562 0.4438825510298093 0.6080333275220968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.1203256451263055 0.3357788050476140 0.6073600236509702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2306490192508119 0.2267974205784516 0.6076997388653294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3321693093101390 0.7728958925158667 0.6046155175699058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4498295870185016 0.6655112007507069 0.6079319346860981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5632016445027475 0.5620551881009542 0.6082029025735962 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3389498968095743 0.1147195114863755 0.6075575010804771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4458509817746391 0.9926326215677446 0.6075009447416591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5619771238937170 0.8836346800944478 0.6076055278288088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3400088955834471 0.4463736312923488 0.6065170162496250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4511971337026615 0.3304750187609138 0.6055144388332488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5620008286005997 0.2218849213933310 0.6076596591174418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6663582782044741 0.7807680612263979 0.6062731703620310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7773004936523804 0.6597940332996967 0.6078805617670262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8954605011845416 0.5516564363001963 0.6073819089409128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6656023603556600 0.1154074941073085 0.6082945915861904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7745547913905816 0.9981091611074775 0.6075130527159541 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8875096426960187 0.8909240629693334 0.6081501480942806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6697033721843253 0.4478101943746337 0.6048740145515579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7823800883203582 0.3388781606846321 0.6050182373943886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8943274617737348 0.2187486109348369 0.6083667177980990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1045392204128424 0.2215567147715133 0.4361746109232785 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9955213467618322 0.2174804948647480 0.3711851646613125 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1112256352754927 0.1078000499983674 0.3723950846236543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2279009159931648 0.0103269847683469 0.3712857943530720 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1024586715270291 0.5515190946661304 0.4343239018775731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0002252107494276 0.5576237750628049 0.3713049537040210 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1024375284030992 0.4403842632224177 0.3728545911678890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2297020150468630 0.3396284750366797 0.3730122318574077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1058018623243412 0.8904774702557132 0.4328724603207362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9987022056320561 0.8895854217832921 0.3698907422155430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1054078325723990 0.7768978131134379 0.3700095450896774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2229490905274299 0.6761006326681970 0.3703539721525663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4455583311116801 0.2258854862722893 0.4353103595835626 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3213497354147293 0.2176559850397315 0.3701961504448817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4371843922359963 0.1036252520593774 0.3718683721088166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5605035829745177 0.0073799890291779 0.3703966512966047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4426507957892709 0.5514049479754644 0.4348625578319417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3256614248261956 0.5549337817800261 0.3712075561417679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4414575963959974 0.4404809419450649 0.3721370434289132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5554200462870472 0.3315965971331352 0.3724945886438699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4430282356287545 0.8924325058716761 0.4332524205447990 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3227335921472828 0.8822852102931882 0.3696205702918133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4477991765231583 0.7775834069309150 0.3733468104030099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5601321445784492 0.6689074303543052 0.3710815153780881 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7738057021598590 0.2168253814377392 0.4331500956904584 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6562791563732167 0.2160415278649419 0.3694947271688747 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7694372986607305 0.1045158495545829 0.3720847490779323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8902782073477382 0.0008713705892510 0.3717112021013358 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7752641022396582 0.5560392651929745 0.4333731188317573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6591602563080839 0.5512008400359054 0.3720880344748963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7699950705136177 0.4379776774672231 0.3700885066467353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8882642786926724 0.3388493259277262 0.3727358948115465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7717117589535217 0.8861682054891946 0.4346789999695740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6674075535802220 0.8952409612996363 0.3722834508736241 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7768206015455227 0.7755825749879506 0.3723453498736646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8922833476541058 0.6723204246691176 0.3715152216658947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1197044101379376 0.7807946701472002 0.5645130147760854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.0022834064706037 0.7707208485260164 0.6285963621679326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1102583587781981 0.6633328144525287 0.6288060443969166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2346404779494547 0.5628737268931870 0.6290522347223699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1075281710234686 0.1075664976020112 0.5670810377336323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9957406589402851 0.1053373046083032 0.6267177413495935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1122946896122624 0.9908444871565124 0.6298234319177077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2242238548772624 0.8854433532590708 0.6276623183587250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1129955085839246 0.4378078755811163 0.5645567315087577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.0038037234204888 0.4509392372343276 0.6281316079957389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1132995422346997 0.3356157467859896 0.6288654592561137 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2307122828972196 0.2320746663059205 0.6279604567310428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4514768299929551 0.7756730940925296 0.5642517373349738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3331906237729112 0.7771803996196613 0.6299602710614477 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4402914931365589 0.6581803047214413 0.6269843607272692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5701931339280188 0.5648096814572312 0.6300437502186113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4465172941644355 0.1092262142511026 0.5675261609612934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3311523843235153 0.1162366817267060 0.6294215033402467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4452026980663918 0.0027301645212989 0.6267131027489867 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5637731888411285 0.8935055488098217 0.6266985744522506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4495851273316686 0.4412302945963377 0.5646745166886648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3315055802093424 0.4416781632109956 0.6294411284951469 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4443884557302065 0.3352536587478817 0.6297883471883389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5559131315260066 0.2197905885203241 0.6303985203076810 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7846643299610345 0.7802418269744699 0.5637427109291457 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6676863843200348 0.7759267240148430 0.6278421998217936 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7839395238373710 0.6647904964252732 0.6274908903126470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.8992248360073950 0.5636680422887888 0.6272264652894606 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7819190543158397 0.1152094178374342 0.5657500989118325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6606707822932339 0.1066562665907304 0.6299373487716091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7778153770297767 0.9919333278928852 0.6284563454627499 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8862612339603230 0.8857265924184434 0.6293722481306923 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7806572408765189 0.4379261822867317 0.5659004558672375 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6624531779670714 0.4405182504707277 0.6298695645823637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7787168239526394 0.3290189844916015 0.6269638108778461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8930730241411681 0.2199470437961344 0.6268297499008199 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9974727158592862 0.0044772568029590 0.4591728785057720 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2188769345011312 0.1156058794447643 0.4617332659781319 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9996459255104562 0.3282614748950147 0.4604189952387137 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2112753339048103 0.4382948162381711 0.4591042227532091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9889954231791467 0.6632585242814828 0.4618032298974248 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2197643017660847 0.7793896805920961 0.4610935967955592 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3293171900563386 0.0042345426449826 0.4614258929576258 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5600194767452866 0.1180039615698586 0.4606480903194919 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3286293682269151 0.3402019162872324 0.4601666987056205 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5577186341563485 0.4505907175117720 0.4597822344853169 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3277845964331951 0.6635122591050107 0.4595828161631579 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5446218953646769 0.7711844155534965 0.4597549806966719 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6695562154483391 0.0070950444351811 0.4587709772705020 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8809153167268665 0.1082537495643435 0.4605501773138651 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6679468258090875 0.3314536530218100 0.4618288539427371 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8883461967163121 0.4384772345190555 0.4626225221735359 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6657655828228952 0.6642385386961005 0.4626619384430591 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8812349423995863 0.7739827034933278 0.4593963273906504 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.0016202998644758 0.5527013410206771 0.5403110883619630 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2218930592592387 0.6663738559606065 0.5377842196628480 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.0039580341464741 0.8905012680653372 0.5383655476284742 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2205712472662606 0.9934494631283430 0.5385666845605308 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.0013013121160019 0.2212984320055091 0.5404817481692636 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2169799021226715 0.3279455479243743 0.5391850770246486 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3417304799736725 0.5603407423983023 0.5405215409905529 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5578501190712357 0.6642883604217867 0.5411995993205077 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3429748913072287 0.8952154705689683 0.5374418373117562 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5609748633380176 0.9959064587396679 0.5382275434225351 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3452562670227345 0.2288890395937821 0.5379951182333241 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5581454561483545 0.3291466562339010 0.5377516823971977 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6692416617392243 0.5487088853259647 0.5387750529977624 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8921925552700762 0.6663754728525605 0.5402607277624508 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6775719055092363 0.8944698120900033 0.5412208585694225 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8965502149717330 0.0051819509832716 0.5400521174139163 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6644049605743835 0.2163055169405657 0.5399267947620576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8967370239197547 0.3328696476669426 0.5402814444313561 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:: 21d4f56243952ac43035c7d906f5619dfeeb2501b506ec8df9f82cea242aa571

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