mirror of https://github.com/abinit/abinit.git
2685 lines
199 KiB
Plaintext
2685 lines
199 KiB
Plaintext
N, exnc+self, no core, rcs=rcp=1.25, ecut 48/60 Core Shift : 1s1 2s2 2p3
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7.00000 6.00000 980722 zatom,zion,pspdat
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4 3 1 1 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 0 0 2 1.25335767631060291 l,e99.0,e99.9,nproj,rcpsp
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.000 .000 .000 .000 rms,ekb1,ekb2,epsatm
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1 0 0 0 1.25335767631060291 l,e99.0,e99.9,nproj,rcpsp
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.000 .000 .000 .000 rms,ekb1,ekb2,epsatm
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.000 .000 .000 rchrg,fchrg,qchrg
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0 = l
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1 = l
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0 = l for first projection function
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4.2310444089648907E-04 4.3303614505415112E-04 4.4315348527946885E-04
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|
|
4.4517580003715427E-55 3.1811781287596524E-55 2.2716231759828260E-55
|
|
1.6209737149156781E-55 1.1558634961905957E-55 8.2362123065589966E-56
|
|
5.8646006058741077E-56 4.1729077688014507E-56 2.9670719727338846E-56
|
|
2.1081710231359143E-56 1.4968268796245101E-56 1.0620006792841358E-56
|
|
7.5294805186741971E-57 5.3344757170620149E-57 3.7766304502012015E-57
|
|
2.6717927522301480E-57 1.8888004720115721E-57 1.3343014091913358E-57
|
|
9.4190230965571478E-58 6.6441792671326970E-58 4.6833853306797583E-58
|
|
3.2988382180313342E-58 2.3219038192064000E-58 1.6330858749562525E-58
|
|
1.1477701137991044E-58 8.0608603912903838E-59 5.6570235737756834E-59
|
|
3.9671094510868274E-59 2.7799660035603363E-59 1.9466299357001146E-59
|
|
1.3620888038570690E-59 9.5236858751329945E-60 6.6539849846350390E-60
|
|
4.6455291099765151E-60 3.2408928312956244E-60 2.2592784971974136E-60
|
|
1.5738015940862041E-60 1.0954808858186909E-60 7.6196274376551563E-61
|
|
5.2958573233727372E-61 3.6780016404219456E-61 2.5524671439656953E-61
|
|
1.7700294708075366E-61 1.2265137592735136E-61 8.4924976749405908E-62
|
|
5.8758273676911434E-62 4.0623065336855739E-62 2.8063764065636283E-62
|
|
1.9372613229016355E-62 1.3362848524834338E-62 9.2103879748348667E-63
|
|
6.3434326964428044E-63 4.3655379821623620E-63 3.0020486003666429E-63
|
|
2.0628310921635239E-63 1.4163647503882612E-63 9.7174324478656199E-64
|
|
6.6618126973751194E-64 4.5634916492904141E-64 3.1236728551058917E-64
|
|
2.1364697810089969E-64 1.4601261476415568E-64 9.9711649433689569E-65
|
|
6.8039765072785901E-65 4.6391730979778186E-65 3.1606666917731017E-65
|
|
2.1516749093985930E-65 1.4636388461000777E-65 9.9483257463936453E-66
|
|
6.7565399110361403E-66 4.5851807027143434E-66 3.1091795749984298E-66
|
|
2.1066475209013796E-66 1.4262450393417195E-66 9.6483288130002014E-67
|
|
6.5217658339087624E-67 4.4048684336011788E-67 2.9727253926967851E-67
|
|
2.0046115700160334E-67 1.3506994927231040E-67 9.0936823682018592E-68
|
|
6.1174839638588452E-68 4.1120405413291130E-68 2.7618042863587867E-68
|
|
1.8534413486998232E-68 1.2428385205842479E-68 8.3272182056529110E-69
|
|
5.5748609348385138E-69 3.7292067061222441E-69 2.4925660192866085E-69
|
|
1.6646546518699140E-69 1.1108319468431809E-69 7.4065980206259374E-70
|
|
4.9344056922932778E-70 3.2847025947743876E-70 2.1847503613094471E-70
|
|
1.4519496764707174E-70 9.6415005237700856E-71 6.3970566591467784E-71
|
|
4.2408907767990877E-71 2.8091393616685825E-71 1.8591946653454866E-71
|
|
1.2294291534707095E-71 8.1225198308037861E-72 5.3609889583259304E-72
|
|
3.5340293505562250E-72 2.3256558051261666E-72 1.5260090287411111E-72
|
|
9.9563494706779189E-73 6.4164530883140660E-73 4.0176645106206572E-73
|
|
2.3359132065287773E-73 1.0721530780957598E-73 0.0000000000000000E+00
|
|
0 = l for second projection function
|
|
0.0000000000000000E+00 6.7692210662771975E-09 1.4958208270495330E-08
|
|
2.4779432681671931E-08 3.6465578832686864E-08 5.0270463514096600E-08
|
|
6.6469954567943457E-08 8.5362889681570966E-08 1.0727199518143045E-07
|
|
1.3254480482689792E-07 1.6155457860408547E-07 1.9470122151964984E-07
|
|
2.3241220239460922E-07 2.7514347265815186E-07 3.2338038514144470E-07
|
|
3.7763861287145114E-07 4.3846506786474476E-07 5.0643881992130771E-07
|
|
5.8217201541836496E-07 6.6631079610416903E-07 7.5953621789183461E-07
|
|
8.6256516965312156E-07 9.7615129201228091E-07 1.1010858961398500E-06
|
|
1.2381988825464331E-06 1.3883596598765633E-06 1.5524780637024678E-06
|
|
1.7315052753179112E-06 1.9264347405319779E-06 2.1383030884628968E-06
|
|
2.3681910503317667E-06 2.6172243782565432E-06 2.8865747640455691E-06
|
|
3.1774607579916595E-06 3.4911486876656383E-06 3.8289535767103195E-06
|
|
4.1922400636342028E-06 4.5824233206053501E-06 5.0009699722448882E-06
|
|
5.4493990144211862E-06 5.9292827330430658E-06 6.4422476228541981E-06
|
|
6.9899753062264153E-06 7.5742034519534620E-06 8.1967266940447736E-06
|
|
8.8593975505192338E-06 9.5641273421986842E-06 1.0312887111501651E-05
|
|
1.1107708541237010E-05 1.1950684873397136E-05 1.2843971827952409E-05
|
|
1.3789788521643384E-05 1.4790418386775495E-05 1.5848210090011480E-05
|
|
1.6965578451165224E-05 1.8145005361995333E-05 1.9389040704997224E-05
|
|
2.0700303272197104E-05 2.2081481683944631E-05 2.3535335307706220E-05
|
|
2.5064695176856563E-05 2.6672464909472487E-05 2.8361621627124665E-05
|
|
3.0135216873670219E-05 3.1996377534044408E-05 3.3948306753052654E-05
|
|
3.5994284854161670E-05 3.8137670258291012E-05 4.0381900402603651E-05
|
|
4.2730492659296570E-05 4.5187045254392159E-05 4.7755238186525305E-05
|
|
5.0438834145735009E-05 5.3241679432250723E-05 5.6167704875283907E-05
|
|
5.9220926751811487E-05 6.2405447705365629E-05 6.5725457664818083E-05
|
|
6.9185234763165866E-05 7.2789146256311895E-05 7.6541649441855299E-05
|
|
8.0447292577864047E-05 8.4510715801663780E-05 8.8736652048613290E-05
|
|
9.3129927970878791E-05 9.7695464856217652E-05 1.0243827954674367E-04
|
|
1.0736348535770610E-04 1.1247629299625548E-04 1.1778201148021412E-04
|
|
1.2328604905683985E-04 1.2899391412158579E-04 1.3491121613686536E-04
|
|
1.4104366655079929E-04 1.4739707971597784E-04 1.5397737380820308E-04
|
|
1.6079057174523423E-04 1.6784280210552533E-04 1.7514030004696588E-04
|
|
1.8268940822560513E-04 1.9049657771437784E-04 1.9856836892181981E-04
|
|
2.0691145251078240E-04 2.1553261031713306E-04 2.2443873626845049E-04
|
|
2.3363683730271911E-04 2.4313403428699354E-04 2.5293756293608138E-04
|
|
2.6305477473119253E-04 2.7349313783859268E-04 2.8426023802823459E-04
|
|
2.9536377959237854E-04 3.0681158626420660E-04 3.1861160213641376E-04
|
|
3.3077189257977858E-04 3.4330064516173279E-04 3.5620617056490695E-04
|
|
3.6949690350564289E-04 3.8318140365249897E-04 3.9726835654473004E-04
|
|
4.1176657451075986E-04 4.2668499758658244E-04 4.4203269443418694E-04
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|
4.5781886325993481E-04 4.7405283273288014E-04 4.9074406290309993E-04
|
|
5.0790214611997914E-04 5.2553680795043242E-04 5.4365790809709591E-04
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|
5.6227544131651327E-04 5.8139953833723408E-04 6.0104046677787184E-04
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|
6.2120863206513379E-04 6.4191457835176236E-04 6.6316898943445104E-04
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|
6.8498268967167697E-04 7.0736664490151475E-04 7.3033196335930007E-04
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|
7.5388989659530266E-04 7.7805184039226693E-04 8.0282933568289979E-04
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|
8.2823406946728692E-04 8.5427787573015676E-04 8.8097273635813521E-04
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9.0833078205681075E-04 9.3636429326777765E-04 9.6508570108548347E-04
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|
9.9450758817401508E-04 1.0246426896837338E-03 1.0555038941677728E-03
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1.0871042444984358E-03 1.1194569387833846E-03 1.1525753312816938E-03
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|
1.1864729333197501E-03 1.2211634142070280E-03 1.2566606021514734E-03
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1.2929784851750353E-03 1.3301312120286501E-03 1.3681330931072677E-03
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1.4069986013644528E-03 1.4467423732269285E-03 1.4873792095087355E-03
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1.5289240763251910E-03 1.5713921060065401E-03 1.6147985980113637E-03
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1.6591590198395854E-03 1.7044890079452851E-03 1.7508043686490448E-03
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1.7981210790500779E-03 1.8464552879378434E-03 1.8958233167033947E-03
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1.9462416602502252E-03 1.9977269879046921E-03 2.0502961443260967E-03
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2.1039661504161618E-03 2.1587542042280248E-03 2.2146776818748612E-03
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2.2717541384377989E-03 2.3300013088732694E-03 2.3894371089199337E-03
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2.4500796360047588E-03 2.5119471701485294E-03 2.5750581748708052E-03
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2.6394312980939235E-03 2.7050853730465133E-03 2.7720394191659927E-03
|
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2.8403126430003862E-03 2.9099244391092272E-03 2.9808943909636126E-03
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3.0532422718452909E-03 3.1269880457448686E-03 3.2021518682587811E-03
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3.2787540874853948E-03 3.3568152449200278E-03 3.4363560763485943E-03
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3.5173975127402008E-03 3.5999606811386031E-03 3.6840669055519556E-03
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3.7697377078416724E-03 3.8569948086094293E-03 3.9458601280830605E-03
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4.0363557870004034E-03 4.1285041074922164E-03 4.2223276139628507E-03
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4.3178490339691273E-03 4.4150912990979334E-03 4.5140775458414988E-03
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4.6148311164706168E-03 4.7173755599060774E-03 4.8217346325877255E-03
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4.9279322993416655E-03 5.0359927342443324E-03 5.1459403214851457E-03
|
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5.2577996562261434E-03 5.3715955454587396E-03 5.4873530088582964E-03
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5.6050972796354631E-03 5.7248538053849178E-03 5.8466482489307322E-03
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5.9705064891688404E-03 6.0964546219059645E-03 6.2245189606952335E-03
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6.3547260376684263E-03 6.4871026043641002E-03 6.6216756325523339E-03
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6.7584723150552004E-03 6.8975200665632617E-03 7.0388465244477045E-03
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7.1824795495681274E-03 7.3284472270755043E-03 7.4767778672106258E-03
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7.6275000060974946E-03 7.7806424065316668E-03 7.9362340587626583E-03
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8.0943041812721727E-03 8.2548822215448587E-03 8.4179978568348253E-03
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8.5836809949246442E-03 8.7519617748788043E-03 8.9228705677904634E-03
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|
9.0964379775209849E-03 9.2726948414326403E-03 9.4516722311143407E-03
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|
9.6334014530991569E-03 9.8179140495743104E-03 1.0005241799082836E-02
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|
1.0195416717217484E-02 1.0388471057304886E-02 1.0584437311081571E-02
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1.0783348209360411E-02 1.0985236722686979E-02 1.1190136061986799E-02
|
|
1.1398079679201908E-02 1.1609101267916198E-02 1.1823234763970599E-02
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1.2040514346066395E-02 1.2260974436357156E-02 1.2484649701027884E-02
|
|
1.2711575050862348E-02 1.2941785641796525E-02 1.3175316875459938E-02
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|
1.3412204399701458E-02 1.3652484109102348E-02 1.3896192145473631E-02
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1.4143364898338586E-02 1.4394039005398694E-02 1.4648251352985059E-02
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|
1.4906039076491014E-02 1.5167439560788669E-02 1.5432490440627408E-02
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1.5701229601012931E-02 1.5973695177569136E-02 1.6249925556878420E-02
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1.6529959376802756E-02 1.6813835526784168E-02 1.7101593148121930E-02
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1.7393271634229993E-02 1.7688910630869279E-02 1.7988550036357687E-02
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|
1.8292230001755321E-02 1.8599990931024293E-02 1.8911873481162682E-02
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1.9227918562312013E-02 1.9548167337837784E-02 1.9872661224380500E-02
|
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2.0201441891877878E-02 2.0534551263557833E-02 2.0872031515898979E-02
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2.1213925078559983E-02 2.1560274634276459E-02 2.1911123118723182E-02
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|
2.2266513720341677E-02 2.2626489880132439E-02 2.2991095291409143E-02
|
|
2.3360373899515570E-02 2.3734369901503346E-02 2.4113127745769097E-02
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2.4496692131649862E-02 2.4885108008976000E-02 2.5278420577580774E-02
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2.5676675286763997E-02 2.6079917834708678E-02 2.6488194167851524E-02
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|
2.6901550480201774E-02 2.7320033212612012E-02 2.7743689051994848E-02
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|
2.8172564930487018E-02 2.8606708024559030E-02 2.9046165754065306E-02
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2.9490985781240889E-02 2.9941216009633134E-02 3.0396904582975677E-02
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|
3.0858099883998198E-02 3.1324850533169489E-02 3.1797205387376057E-02
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3.2275213538530356E-02 3.2758924312110138E-02 3.3248387265623930E-02
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|
3.3743652187002024E-02 3.4244769092913185E-02 3.4751788226999654E-02
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3.5264760058033091E-02 3.5783735277988421E-02 3.6308764800031257E-02
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3.6839899756417167E-02 3.7377191496304342E-02 3.7920691583470854E-02
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|
3.8470451793939091E-02 3.9026524113503644E-02 3.9588960735156095E-02
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|
4.0157814056411070E-02 4.0733136676527844E-02 4.1314981393618520E-02
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4.1903401201652681E-02 4.2498449287344198E-02 4.3100179026921731E-02
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4.3708643982783069E-02 4.4323897900021759E-02 4.4945994702831935E-02
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4.5574988490783112E-02 4.6210933534961619E-02 4.6853884273976597E-02
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4.7503895309829076E-02 4.8161021403634749E-02 4.8825317471201432E-02
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4.9496838578459622E-02 5.0175639936733497E-02 5.0861776897858445E-02
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5.1555304949136405E-02 5.2256279708120183E-02 5.2964756917237517E-02
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5.3680792438230526E-02 5.4404442246423407E-02 5.5135762424804835E-02
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5.5874809157920820E-02 5.6621638725579973E-02 5.7376307496355465E-02
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5.8138871920891295E-02 5.8909388524996192E-02 5.9687913902531357E-02
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6.0474504708075145E-02 6.1269217649369261E-02 6.2072109479536869E-02
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6.2883236989062744E-02 6.3702656997543114E-02 6.4530426345181427E-02
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6.5366601884038464E-02 6.6211240469026142E-02 6.7064398948634460E-02
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6.7926134155391713E-02 6.8796502896051548E-02 6.9675561941490771E-02
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7.0563368016325220E-02 7.1459977788225895E-02 7.2365447856933440E-02
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7.3279834742958988E-02 7.4203194875976361E-02 7.5135584582877793E-02
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|
7.6077060075507560E-02 7.7027677438048670E-02 7.7987492614063639E-02
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7.8956561393175417E-02 7.9934939397391366E-02 8.0922682067047405E-02
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8.1919844646369769E-02 8.2926482168649840E-02 8.3942649441018549E-02
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8.4968401028806345E-02 8.6003791239493602E-02 8.7048874106222918E-02
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|
8.8103703370882039E-02 8.9168332466733599E-02 9.0242814500590740E-02
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9.1327202234516888E-02 9.2421548067053105E-02 9.3525904013953207E-02
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9.4640321688412757E-02 9.5764852280790749E-02 9.6899546537807232E-02
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|
9.8044454741199383E-02 9.9199626685832362E-02 1.0036511165724607E-01
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|
1.0154095840863894E-01 1.0272721513724709E-01 1.0392392946014284E-01
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|
1.0513114838940604E-01 1.0634891830667584E-01 1.0757728493706049E-01
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|
1.0881629332239205E-01 1.1006598779381059E-01 1.1132641194366477E-01
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|
1.1259760859671093E-01 1.1387961978060079E-01 1.1517248669563533E-01
|
|
1.1647624968377333E-01 1.1779094819686681E-01 1.1911662076413783E-01
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|
1.2045330495882646E-01 1.2180103736405419E-01 1.2315985353783213E-01
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1.2452978797723166E-01 1.2591087408167073E-01 1.2730314411532770E-01
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|
1.2870662916862566E-01 1.3012135911881431E-01 1.3154736258957211E-01
|
|
1.3298466690966418E-01 1.3443329807060062E-01 1.3589328068327164E-01
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1.3736463793356460E-01 1.3884739153691697E-01 1.4034156169178824E-01
|
|
1.4184716703202341E-01 1.4336422457810066E-01 1.4489274968721697E-01
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|
1.4643275600220035E-01 1.4798425539921936E-01 1.4954725793427001E-01
|
|
1.5112177178838626E-01 1.5270780321159894E-01 1.5430535646555679E-01
|
|
1.5591443376482275E-01 1.5753503521680834E-01 1.5916715876029425E-01
|
|
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Psp has been created with the following parameter sets:
|
|
-4.860242548636E+00 6.258660124922E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
|
|
-1.110791487569E+01 -3.502972165531E+00 -4.390050339776E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|