Buckets:

wplf
/

wplf_something

Files

xet

wplf/wplf_something / openmx_scf_soc_abstacking_243 /037 /openmx.dat

wplf

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 0.9936149551829617 0.9970795574072875 0.4044295532659504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1169707623679329 0.2275703728583709 0.4042490355717443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2248513967836762 0.1147946543659079 0.4068597141276227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9976524428036390 0.3304513424874332 0.4054349380501122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1122339261565396 0.5540387896096023 0.4063682412393424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2146682687923213 0.4431523725902027 0.4044741630154645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0037393644188093 0.6730588586953469 0.4074102045373884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1108706860365139 0.8883628261681443 0.4043562863627227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2217813921799577 0.7860394809176922 0.4048544861746947 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3349917681552794 0.0085015184727106 0.4078411323908259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4426553983862261 0.2224562669373521 0.4051736952831302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5536625445078199 0.1192225868316071 0.4073064116008366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3282719160582507 0.3299407352063358 0.4046649763178384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4396361317081507 0.5552440747887136 0.4064653761859236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5550010528436203 0.4473123843072392 0.4050878928857138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3407177930187058 0.6715383536309228 0.4060469389793005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4528010503334317 0.8950358475806254 0.4061889297159210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5565722818068956 0.7786897220393507 0.4053286020967551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6709047082672924 0.0001215176009063 0.4054819384046324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7799920391642380 0.2194879364068489 0.4044888970836199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8862639679571560 0.1179041020592107 0.4079180705011668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6753899484761562 0.3403008247100987 0.4042733432036595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7830471077792164 0.5556429553755157 0.4061108082151805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8903551415288171 0.4419590353210355 0.4045999943743182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6692461332372960 0.6749314334228460 0.4050402026455354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7831900890382514 0.8941959184469741 0.4034409359630267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8894721326447877 0.7860801012104573 0.4076751554323206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.4457705681540931 0.9972953367248520 0.5921552897397796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.5539599415461200 0.2150511584034216 0.5965697310970053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.6695769815472502 0.1165224797180923 0.5925171223628579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.4481120560914337 0.3364266182450435 0.5923723056174763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.5514598732031121 0.5534653767429675 0.5942252722915624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.6636967788376598 0.4424128453524997 0.5932623275001137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.4362259534633432 0.6583619560861055 0.5933414925274696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.5502303159354325 0.8858301150410457 0.5971643047216998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.6670811026751223 0.7803758530786218 0.5929181736621575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.7738198870595623 0.0005318652410738 0.5945396781565582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.8849415714391566 0.2173215418455516 0.5954149836618569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.0026050384288320 0.1156146450474144 0.5938180531999547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.7810943249588890 0.3332912738737361 0.5933133679684502 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.8810259062098800 0.5477653191661024 0.5945025699119375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.0028787064393136 0.4365060741434025 0.5920021188204851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.7736041001037995 0.6666035846033901 0.5945522372212382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.8928362662997951 0.8838033792572235 0.5971114289531211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.9966838857401725 0.7798906843328320 0.5919560823163909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.1162245962808756 0.0035015598127401 0.5923778261333924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.2245867344127187 0.2198856356620005 0.5960896983708923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.3300682766538205 0.1064550971511795 0.5921110262680154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.1090490448874017 0.3338833653365019 0.5948330140900270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.2212024025443223 0.5591434034829658 0.5946811126597834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.3286719432542546 0.4414048143308549 0.5956062774571371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.1171711252722593 0.6708893523158338 0.5953518563696868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.2208326579731565 0.8808369115188803 0.5945894714801170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.3301289967703671 0.7761223751854649 0.5950204459655118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0018359536135812 0.2274455346186594 0.3944924887133417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1120476413954872 0.1077142849385782 0.3923328800654767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2205770619586440 0.0034361936585293 0.3929487115380509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0031444645415647 0.5589639468927962 0.3938589096318927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1102709001477572 0.4488718325701835 0.3940305342035360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2245625070153515 0.3421740758182111 0.3938319373658205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9991387998421922 0.8834802410187313 0.3920400674484747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1196304493054163 0.7838638642252699 0.3950452797501680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2223684588503449 0.6656781200241668 0.3942670359837585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3330309722127403 0.2194375695727647 0.3933303974802647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4409834110811676 0.1134957657310326 0.3951017435142137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5588243742000008 0.0029436462132975 0.3928178197217141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3305840860199291 0.5612327047891053 0.3955200541699095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4448713159758129 0.4443187274333187 0.3951170842275595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5609675938147936 0.3354905511220909 0.3929455153114691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3267596114434805 0.8859831891863688 0.3923058714549850 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4481444564613598 0.7809130355169333 0.3924389222385744 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5483721415820638 0.6639942834990203 0.3926097011189091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6600689854661685 0.2205546042142145 0.3927409337387138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7787444705596015 0.1061540338198779 0.3946613600418069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8836611189642402 0.9964187563916318 0.3957685729074707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6668793622887631 0.5592660608709464 0.3944077415871632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7754252903561802 0.4408500842635026 0.3950198590138894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8894243053926331 0.3316421480009443 0.3932464369571935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6685337078088713 0.8890476246309722 0.3947590451070531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7831527960309481 0.7805911890315088 0.3921742894801828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8820907079446564 0.6664070874107205 0.3936682382786969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.4468119382005185 0.2278197867668461 0.6079681186688964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.5566747103110689 0.1106864943772568 0.6055521667110344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.6646909133731024 0.0041618741239522 0.6060681610609331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.4477363428754088 0.5507322361753495 0.6066482386478675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.5590784782617327 0.4408571953356667 0.6072749559498331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.6599913680823555 0.3274450710239359 0.6050183085911610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.4445126768685089 0.8891362231473030 0.6041448578099955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.5612388598878657 0.7780870368651842 0.6048729441836230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.6720688946912071 0.6681567895334005 0.6040877376164793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.7721580304205340 0.2149043720055538 0.6077577714192494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.8893799483480079 0.1114032225352476 0.6068884471397088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.9972087361247726 0.0044256007334190 0.6070923194374261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.7767389337216156 0.5611355432783962 0.6068700292134048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.8812820711943651 0.4365268230049439 0.6053201837664665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.9931848359025029 0.3289135523691357 0.6059060256972542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.7848950301043521 0.8927423402584095 0.6047662307237441 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.8917874059715361 0.7708131932041759 0.6072671798171507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.0047980100203358 0.6645029194201856 0.6077698306098723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.1151916625528483 0.2227913259127153 0.6050086148257813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.2238864587827945 0.1038344606395370 0.6048864509844492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.3353922789886662 0.9963791631547665 0.6074106446465827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.1131868586061126 0.5538623790579794 0.6075511129471060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.2189286311533667 0.4380321887376490 0.6058078221852755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.3279554321918778 0.3293710457421167 0.6056413599614332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.1066818755718850 0.8897038476258040 0.6047495991598923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.2228535473840070 0.7828820366152373 0.6068848442371632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.3276523158777366 0.6628568622979687 0.6040584663782255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1152604279665213 0.2255695028720245 0.4365311984683838 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9915494814376165 0.2252878577511098 0.3710225280663805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1154426139564182 0.1120969452326462 0.3704727420009821 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2189216718728003 0.0000514283898050 0.3716633692525390 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1083952625756396 0.5514460837542789 0.4348718799787105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9912594582289962 0.5554202674571921 0.3703560229587448 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1150002913178194 0.4384195946720723 0.3736494827603742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2265342477228921 0.3396620338066799 0.3716994987381571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1017948344941880 0.8836336394719444 0.4332800678319180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9929886617724909 0.8935327123644087 0.3716597835240899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1076161480035684 0.7720009877177645 0.3735236264222002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2280377789969602 0.6739766480741883 0.3703209358909214 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4375177078355113 0.2201267249506796 0.4355963727610708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3288567260780760 0.2301960210045582 0.3722451666501659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4446564265768455 0.1022374683752768 0.3706816227818104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5619614504759550 0.9992249487486344 0.3731054880962298 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4410466349444709 0.5508554115079364 0.4366240242624889 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3311422670348079 0.5551852961015875 0.3731801699584427 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4491798640248977 0.4474820228934741 0.3736277385858489 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5561362403919187 0.3429306987652869 0.3731851233354926 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4431909243480285 0.8972869295982656 0.4353842690667497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3252252572735017 0.8903437739223952 0.3725938545696543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4384420101178599 0.7701012579524145 0.3714858531777951 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5568852626211263 0.6713693224867441 0.3700122891860856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7730445027753646 0.2179156286024825 0.4364488679425890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6645394047927627 0.2247498340342367 0.3721722385871752 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7724072091676323 0.1030927357828551 0.3706047934275511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8917607693824117 0.0078963630656958 0.3710844391167364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7704378886790683 0.5541009035457589 0.4333673232757661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6647751264124384 0.5524641973991495 0.3730074786496952 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7833286496498655 0.4458699284248895 0.3721185742879277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8954004620744437 0.3441998278325399 0.3737516418722175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7705764006928054 0.8845468361496004 0.4361876197224485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6647505722824947 0.8928191508225626 0.3730902380921717 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7743826598440717 0.7799478319167327 0.3709112594367223 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8901848444868842 0.6777340759691760 0.3712926696823060 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.5500891121024343 0.2180450920180766 0.5648292928338823 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.4442200746245278 0.2237618701209647 0.6300494798205072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.5496078744909466 0.1007212084607487 0.6301166875276661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.6684184998344006 0.0054327063834179 0.6274305524822253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.5487457868059284 0.5474462997426736 0.5653049255952071 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.4360844819988309 0.5524406835725074 0.6273657384462384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.5572691439154005 0.4406971865712790 0.6298483919920023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.6725820922328967 0.3424405806528885 0.6278009269618647 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.5529209457935919 0.8899379722394359 0.5669613666806628 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.4345274283899901 0.8815463675060681 0.6280185726117810 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.5508048791854941 0.7731939363874774 0.6262895215193570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.6656146130352686 0.6617770013587322 0.6267050939024206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.8851907662800286 0.2204467228076561 0.5634119303503554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.7756916897496805 0.2265921274594650 0.6268081942218516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.8900301670512600 0.1110244770812230 0.6285452551164775 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.9985493150279074 0.9967954801595120 0.6301601034533461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.8892981377505499 0.5597198918011027 0.5641675976984287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.7678488863286476 0.5500692584677713 0.6283904926325431 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.8889750313699725 0.4435710934971277 0.6301096977945286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.0069749251552054 0.3404735860357602 0.6290677379573240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.8878261573680257 0.8830312537604484 0.5648151431052663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.7744412230504877 0.8940044792956973 0.6271001602049708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.8887737069896903 0.7684587604647860 0.6283706855973894 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.0001465854904711 0.6712462950944761 0.6297916595024394 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.2263230130039713 0.2201663080390782 0.5644481778900267 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.1092164939008603 0.2208278486658890 0.6272140121852195 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.2207397750391985 0.1083384740585348 0.6288504508898880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.3350341748419917 0.0017972222932739 0.6295174628863713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.2262580966099168 0.5600255194176342 0.5636797681512464 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.1112517546501660 0.5507060972292797 0.6279111623553935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.2182608909328708 0.4386534552346889 0.6263620333156950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.3398637832153551 0.3344955651982596 0.6274037364410050 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.2196485628287254 0.8856545807622020 0.5653490106649811 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.1104156496395183 0.8882224006050924 0.6265983732408921 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.2185510772025391 0.7739456636320345 0.6283666810402079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.3337820189929210 0.6702364729480303 0.6276296489433689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9984056451310821 0.0078353357153413 0.4607237716533739 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2147769321419258 0.1068371723019754 0.4604572827515656 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0019192698160770 0.3353969191718129 0.4620615171116052 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2261064114077648 0.4521705062840368 0.4629586209520788 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9973026095116566 0.6743230701234817 0.4629603763324219 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2192610647358549 0.7757119477167750 0.4626205321525024 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3286956140995150 0.0042103454916186 0.4615747901213303 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5616598859311641 0.1177283886916760 0.4623238856399262 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3314999063207355 0.3291957841796752 0.4621507144660182 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5619565839363562 0.4504662878234255 0.4591808706647172 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3311910420496357 0.6630789312174981 0.4600339505315877 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5520084505389272 0.7804203972094605 0.4626040244373781 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6617036126356609 0.0041881998268732 0.4616812685431305 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8883585576527094 0.1154970376364225 0.4618478954755909 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6653344844934221 0.3403330318634015 0.4603455446475929 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8903429880543507 0.4511915882163425 0.4614160548741479 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6651778558357944 0.6637779080476319 0.4599760072950843 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8920161030185975 0.7763463735912721 0.4608332888497029 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.4439340743846667 0.9952100347231143 0.5394969010202483 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.6655327338506719 0.1104499954191167 0.5396333382907637 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.4410492441550874 0.3345690048766592 0.5402629495336229 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.6702011870423583 0.4451084519350696 0.5387201852891637 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.4392176250495960 0.6659129862026266 0.5371377009186735 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.6629955538906156 0.7721506155235048 0.5394048064309968 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.7806669744197393 0.9990425105259015 0.5376422539511716 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.9996258751585142 0.1066621721677340 0.5397555111630905 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.7839708943260146 0.3317734810777949 0.5408185432661814 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.0005963034059990 0.4476853256467393 0.5394152263714331 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.7750765225558881 0.6610574022452658 0.5382329202196204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.0045049062105332 0.7741907946196800 0.5399781366461409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.1156141972346245 0.9957244265833887 0.5372266704716437 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.3320077067342449 0.1100025718153419 0.5390326440677404 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.1076000687910243 0.3263862524431499 0.5407880205922148 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.3288926771577367 0.4436004463260655 0.5386622357991324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.1124771452803654 0.6635293875391920 0.5393680066291214 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.3333482358715883 0.7788131361021898 0.5384963046667953 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:: 94c0b354076f90c3dd82b9072dba91750c40931e58582fd8486f0c73d915d6c2

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