Paw atomic data for element H - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1 1.000 1.000 20070402 : zatom,zion,pspdat 7 7 0 0 366 0. : pspcod,pspxc,lmax,lloc,mmax,r2well paw3 1311 : pspfmt,creatorID 1 1 : basis_size,lmn_size 0 : orbitals 4 : number_of_meshes 1 1 366 2.500000000000E-03 : mesh 1, type,size,rad_step[,log_step] 2 1 361 2.500000000000E-03 : mesh 2, type,size,rad_step[,log_step] 3 1 386 2.500000000000E-03 : mesh 3, type,size,rad_step[,log_step] 4 1 4001 2.500000000000E-03 : mesh 4, type,size,rad_step[,log_step] 0.9000000000 : r_cut(PAW) 2 0. : shape_type,rshape ===== PHI 1 ===== #phi(r), for phi(r)/r*Ylm) 1 : radial mesh index 0.0000000000000000E+00 4.6182662224981260E-03 9.2134669684167236E-03 1.3785685764331090E-02 1.8335005992231951E-02 2.2861510887758729E-02 2.7365283538465141E-02 3.1846406882116582E-02 3.6304963705019129E-02 4.0741036640379612E-02 4.5154708166696499E-02 4.9546060606181330E-02 5.3915176123210097E-02 5.8262136722804503E-02 6.2587024249142587E-02 6.6889920384098411E-02 7.1170906645810550E-02 7.5430064387278895E-02 7.9667474794989618E-02 8.3883218887567876E-02 8.8077377514457794E-02 9.2250031354629905E-02 9.6401260915314937E-02 1.0053114653076441E-01 1.0463976836103700E-01 1.0872720639081140E-01 1.1279354042822430E-01 1.1683885010373320E-01 1.2086321486900520E-01 1.2486671399582920E-01 1.2884942657505369E-01 1.3281143151554761E-01 1.3675280754318550E-01 1.4067363319985571E-01 1.4457398684249270E-01 1.4845394664213071E-01 1.5231359058298150E-01 1.5615299646153419E-01 1.5997224188567599E-01 1.6377140427383649E-01 1.6755056085415210E-01 1.7130978866365271E-01 1.7504916454746849E-01 1.7876876515805859E-01 1.8246866695445890E-01 1.8614894620155109E-01 1.8980967896935161E-01 1.9345094113231981E-01 1.9707280836868590E-01 2.0067535615979820E-01 2.0425865978948970E-01 2.0782279434346221E-01 2.1136783470869039E-01 2.1489385557284349E-01 2.1840093142372449E-01 2.2188913654872841E-01 2.2535854503431721E-01 2.2880923076551229E-01 2.3224126742540421E-01 2.3565472849467889E-01 2.3904968725116149E-01 2.4242621676937581E-01 2.4578438992012011E-01 2.4912427937005949E-01 2.5244595758133359E-01 2.5574949681117998E-01 2.5903496911157320E-01 2.6230244632887861E-01 2.6555200010352192E-01 2.6878370186967282E-01 2.7199762285494322E-01 2.7519383408010101E-01 2.7837240635879640E-01 2.8153341029730339E-01 2.8467691629427477E-01 2.8780299454051111E-01 2.9091171501874169E-01 2.9400314750342149E-01 2.9707736156053838E-01 3.0013442654743527E-01 3.0317441161264358E-01 3.0619738569573057E-01 3.0920341752715791E-01 3.1219257562815261E-01 3.1516492831059151E-01 3.1812054367689468E-01 3.2105948961993380E-01 3.2398183382294948E-01 3.2688764375948143E-01 3.2977698669330913E-01 3.3264992967840390E-01 3.3550653955889209E-01 3.3834688296902798E-01 3.4117102633317831E-01 3.4397903586581657E-01 3.4677097757152830E-01 3.4954691724502518E-01 3.5230692047117068E-01 3.5505105262501430E-01 3.5777937887183597E-01 3.6049196416720020E-01 3.6318887325701887E-01 3.6587017067762440E-01 3.6853592075585051E-01 3.7118618760912342E-01 3.7382103514556109E-01 3.7644052706408099E-01 3.7904472685451740E-01 3.8163369779774570E-01 3.8420750296581618E-01 3.8676620522209570E-01 3.8930986722141642E-01 3.9183855141023449E-01 3.9435232002679471E-01 3.9685123510130288E-01 3.9933535845610763E-01 4.0180475170588681E-01 4.0425947625784420E-01 4.0669959331191041E-01 4.0912516386095349E-01 4.1153624869099448E-01 4.1393290838143171E-01 4.1631520330526939E-01 4.1868319362935552E-01 4.2103693931462388E-01 4.2337650011634442E-01 4.2570193558437830E-01 4.2801330506344082E-01 4.3031066769336840E-01 4.3259408240939301E-01 4.3486360794242240E-01 4.3711930281932537E-01 4.3936122536322320E-01 4.4158943369378650E-01 4.4380398572753749E-01 4.4600493917815820E-01 4.4819235155680331E-01 4.5036628017241770E-01 4.5252678213206110E-01 4.5467391434123511E-01 4.5680773350421711E-01 4.5892829612439828E-01 4.6103565850462619E-01 4.6312987674755252E-01 4.6521100675598459E-01 4.6727910423324193E-01 4.6933422468351732E-01 4.7137642341224212E-01 4.7340575552645531E-01 4.7542227593517677E-01 4.7742603934978489E-01 4.7941710028439932E-01 4.8139551305626410E-01 4.8336133178613921E-01 4.8531461039869178E-01 4.8725540262289441E-01 4.8918376199242358E-01 4.9109974184606492E-01 4.9300339532811982E-01 4.9489477538881588E-01 4.9677393478472148E-01 4.9864092607916172E-01 5.0049580164263963E-01 5.0233861365326016E-01 5.0416941409715454E-01 5.0598825476891152E-01 5.0779518727200890E-01 5.0959026301924881E-01 5.1137353323319523E-01 5.1314504894661450E-01 5.1490486100291899E-01 5.1665302005661240E-01 5.1838957657373830E-01 5.2011458083233064E-01 5.2182808292286686E-01 5.2353013274872351E-01 5.2522078002663375E-01 5.2690007428714736E-01 5.2856806487509278E-01 5.3022480095004143E-01 5.3187033148677398E-01 5.3350470527574789E-01 5.3512797092356879E-01 5.3674017685346154E-01 5.3834137130574422E-01 5.3993160233830462E-01 5.4151091782707650E-01 5.4307936546652025E-01 5.4463699277010125E-01 5.4618384707077405E-01 5.4771997552146590E-01 5.4924542509556185E-01 5.5076024258739131E-01 5.5226447461271599E-01 5.5375816760922036E-01 5.5524136783700129E-01 5.5671412137906129E-01 5.5817647414180060E-01 5.5962847185551212E-01 5.6107016007487764E-01 5.6250158417946283E-01 5.6392278937421680E-01 5.6533382068996985E-01 5.6673472298393268E-01 5.6812554094019818E-01 5.6950631907024141E-01 5.7087710171342276E-01 5.7223793303749104E-01 5.7358885703908724E-01 5.7492991754424871E-01 5.7626115820891510E-01 5.7758262251943360E-01 5.7889435379306631E-01 5.8019639517849653E-01 5.8148878965633699E-01 5.8277158003963780E-01 5.8404480897439492E-01 5.8530851894005975E-01 5.8656275225004850E-01 5.8780755105225202E-01 5.8904295732954626E-01 5.9026901290030231E-01 5.9148575941889792E-01 5.9269323837622812E-01 5.9389149110021699E-01 5.9508055875632915E-01 5.9626048234808149E-01 5.9743130271755485E-01 5.9859306054590578E-01 5.9974579635387970E-01 6.0088955050232118E-01 6.0202436319268815E-01 6.0315027446756242E-01 6.0426732421116269E-01 6.0537555214985683E-01 6.0647499785267245E-01 6.0756570073181115E-01 6.0864770004315805E-01 6.0972103488679452E-01 6.1078574420750986E-01 6.1184186679531194E-01 6.1288944128593803E-01 6.1392850616136618E-01 6.1495909975032625E-01 6.1598126022880961E-01 6.1699502562057862E-01 6.1800043379767666E-01 6.1899752248093787E-01 6.1998632924049513E-01 6.2096689149628925E-01 6.2193924651857702E-01 6.2290343142843829E-01 6.2385948319828366E-01 6.2480743865236166E-01 6.2574733446726405E-01 6.2667920717243186E-01 6.2760309315066154E-01 6.2851902863860787E-01 6.2942704972729036E-01 6.3032719236259405E-01 6.3121949234577490E-01 6.3210398533396095E-01 6.3298070684065399E-01 6.3384969223623100E-01 6.3471097674844446E-01 6.3556459546292199E-01 6.3641058332366507E-01 6.3724897513354817E-01 6.3807980555481592E-01 6.3890310910957993E-01 6.3971892018031429E-01 6.4052727301035273E-01 6.4132820170438110E-01 6.4212174022893276E-01 6.4290792241288086E-01 6.4368678194793050E-01 6.4445835238911042E-01 6.4522266715526311E-01 6.4597975952953512E-01 6.4672966265986487E-01 6.4747240955947127E-01 6.4820803310734065E-01 6.4893656604871275E-01 6.4965804099556645E-01 6.5037249042710288E-01 6.5107994669022995E-01 6.5178044200004415E-01 6.5247400844031234E-01 6.5316067796395205E-01 6.5384048239351111E-01 6.5451345342164613E-01 6.5517962261160045E-01 6.5583902139767980E-01 6.5649168108572875E-01 6.5713763285360471E-01 6.5777690775165176E-01 6.5840953670317248E-01 6.5903555050490048E-01 6.5965497982746946E-01 6.6026785521588405E-01 6.6087420708998579E-01 6.6147406574492296E-01 6.6206746135161509E-01 6.6265442395721730E-01 6.6323498348558596E-01 6.6380916973774073E-01 6.6437701239232516E-01 6.6493854100606908E-01 6.6549378501424672E-01 6.6604277373113574E-01 6.6658553635047335E-01 6.6712210194591437E-01 6.6765249947148364E-01 6.6817675776203134E-01 6.6869490553368527E-01 6.6920697138430241E-01 6.6971298379391808E-01 6.7021297112519596E-01 6.7070696162387600E-01 6.7119498341922068E-01 6.7167706452446074E-01 6.7215323283723949E-01 6.7262351614005600E-01 6.7308794210070710E-01 6.7354653827272726E-01 6.7399933209582952E-01 6.7444635089634231E-01 6.7488762188764695E-01 6.7532317217061455E-01 6.7575302873403897E-01 6.7617721845507150E-01 6.7659576809965227E-01 6.7700870432294158E-01 6.7741605366974955E-01 6.7781784257496402E-01 6.7821409736397875E-01 6.7860484425311840E-01 6.7899010935006399E-01 6.7936991865427565E-01 6.7974429805741565E-01 6.8011327334376848E-01 6.8047687019066094E-01 6.8083511416888065E-01 6.8118803074309375E-01 6.8153564527225907E-01 6.8187798301004543E-01 6.8221506910524188E-01 6.8254692860217314E-01 6.8287358644110718E-01 6.8319506745866754E-01 6.8351139638823977E-01 6.8382259786037924E-01 6.8412869640321705E-01 6.8442971644286354E-01 6.8472568230381292E-01 6.8501661820934412E-01 6.8530254828192150E-01 6.8558349654359529E-01 6.8585948691639775E-01 6.8613054322274225E-01 6.8639668918581576E-01 6.8665794842997685E-01 6.8691434448114563E-01 6.8716590076719652E-01 6.8741264061834939E-01 6.8765458726755735E-01 ===== TPHI 1 ===== #tphi(r), for tphi(r)/r*Ylm) 1 : radial mesh index 0.0000000000000000E+00 3.6273086707253438E-03 7.2544573056940037E-03 1.0881285890031020E-02 1.4507634450621341E-02 1.8133343076980859E-02 2.1758251942116780E-02 2.5382201323373731E-02 2.9005031623262088E-02 3.2626583390264918E-02 3.6246697339620070E-02 3.9865214374073740E-02 4.3481975604602048E-02 4.7096822371097163E-02 5.0709596263014127E-02 5.4320139139975347E-02 5.7928293152328753E-02 6.1533900761656282E-02 6.5136804761229350E-02 6.8736848296407499E-02 7.2333874884976848E-02 7.5927728437424999E-02 7.9518253277148676E-02 8.3105294160590676E-02 8.6688696297302942E-02 9.0268305369931759E-02 9.3843967554122262E-02 9.7415529538338139E-02 1.0098283854359390E-01 1.0454574234309549E-01 1.0810408928178621E-01 1.1165772829579500E-01 1.1520650893178271E-01 1.1875028136618390E-01 1.2228889642434010E-01 1.2582220559952240E-01 1.2935006107183780E-01 1.3287231572701891E-01 1.3638882317509121E-01 1.3989943776891581E-01 1.4340401462260480E-01 1.4690240962980430E-01 1.5039447948184409E-01 1.5388008168574921E-01 1.5735907458211029E-01 1.6083131736281070E-01 1.6429667008860580E-01 1.6775499370655231E-01 1.7120615006728421E-01 1.7465000194213159E-01 1.7808641304008110E-01 1.8151524802457231E-01 1.8493637253012940E-01 1.8834965317882421E-01 1.9175495759656680E-01 1.9515215442922221E-01 1.9854111335854940E-01 2.0192170511795940E-01 2.0529380150809079E-01 2.0865727541219831E-01 2.1201200081135230E-01 2.1535785279944741E-01 2.1869470759801510E-01 2.2202244257083981E-01 2.2534093623837440E-01 2.2865006829195300E-01 2.3194971960779820E-01 2.3523977226082021E-01 2.3852010953820491E-01 2.4179061595278870E-01 2.4505117725621731E-01 2.4830168045188619E-01 2.5154201380765978E-01 2.5477206686836729E-01 2.5799173046807300E-01 2.6120089674211727E-01 2.6439945913892832E-01 2.6758731243159928E-01 2.7076435272923183E-01 2.7393047748803978E-01 2.7708558552221613E-01 2.8022957701455420E-01 2.8336235352682809E-01 2.8648381800992428E-01 2.8959387481372639E-01 2.9269242969674869E-01 2.9577938983551683E-01 2.9885466383369469E-01 3.0191816173095498E-01 3.0496979501159061E-01 3.0800947661286621E-01 3.1103712093310792E-01 3.1405264383952919E-01 3.1705596267579078E-01 3.2004699626929323E-01 3.2302566493820128E-01 3.2599189049819688E-01 3.2894559626896019E-01 3.3188670708037710E-01 3.3481514927847111E-01 3.3773085073105907E-01 3.4063374083312870E-01 3.4352375051193601E-01 3.4640081223182317E-01 3.4926485999875290E-01 3.5211582936456121E-01 3.5495365743092372E-01 3.5777828285303859E-01 3.6058964584302078E-01 3.6338768817300993E-01 3.6617235317798880E-01 3.6894358575831232E-01 3.7170133238194603E-01 3.7444554108641298E-01 3.7717616148044880E-01 3.7989314474536290E-01 3.8259644363610740E-01 3.8528601248205041E-01 3.8796180718745532E-01 3.9062378523166380E-01 3.9327190566898368E-01 3.9590612912828060E-01 3.9852641781227133E-01 4.0113273549652190E-01 4.0372504752814697E-01 4.0630332082421339E-01 4.0886752386984321E-01 4.1141762671602139E-01 4.1395360097710437E-01 4.1647541982803121E-01 4.1898305800123609E-01 4.2147649178326430E-01 4.2395569901108981E-01 4.2642065906813470E-01 4.2887135287999462E-01 4.3130776290986328E-01 4.3372987315366418E-01 4.3613766913488522E-01 4.3853113789911669E-01 4.4091026800829808E-01 4.4327504953466668E-01 4.4562547405441610E-01 4.4796153464106092E-01 4.5028322585850927E-01 4.5259054375384550E-01 4.5488348584982269E-01 4.5716205113706682E-01 4.5942624006599109E-01 4.6167605453842830E-01 4.6391149789897218E-01 4.6613257492603988E-01 4.6833929182264777E-01 4.7053165620690962E-01 4.7270967710225159E-01 4.7487336492735222E-01 4.7702273148580321E-01 4.7915778995549840E-01 4.8127855487774562E-01 4.8338504214611150E-01 4.8547726899499488E-01 4.8755525398793270E-01 4.8961901700564120E-01 4.9166857923379459E-01 4.9370396315054138E-01 4.9572519251376279E-01 4.9773229234807581E-01 4.9972528893158008E-01 5.0170420978235553E-01 5.0366908364470975E-01 5.0561994047517989E-01 5.0755681142829046E-01 5.0947972884207171E-01 5.1138872622333753E-01 5.1328383823273094E-01 5.1516510066953780E-01 5.1703255045626839E-01 5.1888622562301800E-01 5.2072616529160110E-01 5.2255240965946903E-01 5.2436499998341024E-01 5.2616397856304076E-01 5.2794938872408281E-01 5.2972127480144171E-01 5.3147968212207886E-01 5.3322465698768962E-01 5.3495624665718566E-01 5.3667449932898936E-01 5.3837946412314164E-01 5.4007119106322898E-01 5.4174973105813340E-01 5.4341513588360923E-01 5.4506745816369229E-01 5.4670675135194291E-01 5.4833306971253370E-01 5.4994646830117810E-01 5.5154700294591197E-01 5.5313473022772786E-01 5.5470970746107262E-01 5.5627199267420435E-01 5.5782164458942496E-01 5.5935872260318265E-01 5.6088328676605936E-01 5.6239539776263880E-01 5.6389511689127103E-01 5.6538250604372930E-01 5.6685762768477066E-01 5.6832054483160632E-01 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