Paw atomic data for element H - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1 1.000 1.000 20070402 : zatom,zion,pspdat 7 11 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 4.7914627592494088E-03 9.5585869898098860E-03 1.4301423276069069E-02 1.9020060256306530E-02 2.3714586878669650E-02 2.8385091706566189E-02 3.3031663180667879E-02 3.7654389594165678E-02 4.2253359082882802E-02 4.6828659622827777E-02 5.1380379028061793E-02 5.5908604948710541E-02 6.0413424869085602E-02 6.4894926105880546E-02 6.9353195806423740E-02 7.3788320946979513E-02 7.8200388331091525E-02 8.2589484587965584E-02 8.6955696170888802E-02 9.1299109355684110E-02 9.5619810239198341E-02 9.9917884737823204E-02 1.0419341858604809E-01 1.0844649733504411E-01 1.1267720635127899E-01 1.1688563081516200E-01 1.2107185571971769E-01 1.2523596586929039E-01 1.2937804587827581E-01 1.3349818016988149E-01 1.3759645297491571E-01 1.4167294833060320E-01 1.4572775007942801E-01 1.4976094186800340E-01 1.5377260714596830E-01 1.5776282916490969E-01 1.6173169097731041E-01 1.6567927543552280E-01 1.6960566519076781E-01 1.7351094269215739E-01 1.7739519018574351E-01 1.8125848971358940E-01 1.8510092311286561E-01 1.8892257201496979E-01 1.9272351784466860E-01 1.9650384181926370E-01 2.0026362494778030E-01 2.0400294803017699E-01 2.0772189165657909E-01 2.1142053620653281E-01 2.1509896184828101E-01 2.1875724853806089E-01 2.2239547601942170E-01 2.2601372382256379E-01 2.2961207126369770E-01 2.3319059744442361E-01 2.3674938125113079E-01 2.4028850135441640E-01 2.4380803620852390E-01 2.4730806405080000E-01 2.5078866290117152E-01 2.5424991056164020E-01 2.5769188461579562E-01 2.6111466242834652E-01 2.6451832114467061E-01 2.6790293769038093E-01 2.7126858877091048E-01 2.7461535087111377E-01 2.7794330025488501E-01 2.8125251296479320E-01 2.8454306482173369E-01 2.8781503142459669E-01 2.9106848814995029E-01 2.9430351015174078E-01 2.9752017236100819E-01 3.0071854948561599E-01 3.0389871600999802E-01 3.0706074619491869E-01 3.1020471407724898E-01 3.1333069346975639E-01 3.1643875796090931E-01 3.1952898091469550E-01 3.2260143547045589E-01 3.2565619454272898E-01 3.2869333082111218E-01 3.3171291677013409E-01 3.3471502462914160E-01 3.3769972641219859E-01 3.4066709390799860E-01 3.4361719867978929E-01 3.4655011206530961E-01 3.4946590517673892E-01 3.5236464890065899E-01 3.5524641389802669E-01 3.5811127060415959E-01 3.6095928922873233E-01 3.6379053975578413E-01 3.6660509194373841E-01 3.6940301532543318E-01 3.7218437920816089E-01 3.7494925267372120E-01 3.7769770457848290E-01 3.8042980355345618E-01 3.8314561800437569E-01 3.8584521611179362E-01 3.8852866583118162E-01 3.9119603489304422E-01 3.9384739080304088E-01 3.9648280084211668E-01 3.9910233206664392E-01 4.0170605130857179E-01 4.0429402517558560E-01 4.0686632005127432E-01 4.0942300209530752E-01 4.1196413724362030E-01 4.1448979120860679E-01 4.1700002947932258E-01 4.1949491732169419E-01 4.2197451977873751E-01 4.2443890167078352E-01 4.2688812759571282E-01 4.2932226192919642E-01 4.3174136882494463E-01 4.3414551221496400E-01 4.3653475580982082E-01 4.3890916309891131E-01 4.4126879735073993E-01 4.4361372161320378E-01 4.4594399871388490E-01 4.4825969126034720E-01 4.5056086164044229E-01 4.5284757202261960E-01 4.5511988435624467E-01 4.5737786037192241E-01 4.5962156158182671E-01 4.6185104928003712E-01 4.6406638454287902E-01 4.6626762822927248E-01 4.6845484098108431E-01 4.7062808322348743E-01 4.7278741516532458E-01 4.7493289679947809E-01 4.7706458790324430E-01 4.7918254803871380E-01 4.8128683655315602E-01 4.8337751257940959E-01 4.8545463503627689E-01 4.8751826262892339E-01 4.8956845384928260E-01 4.9160526697646439E-01 4.9362876007716849E-01 4.9563899100610243E-01 4.9763601740640317E-01 4.9961989671006390E-01 5.0159068613836455E-01 5.0354844270230548E-01 5.0549322320304724E-01 5.0742508423235178E-01 5.0934408217302996E-01 5.1125027319939020E-01 5.1314371327769237E-01 5.1502445816660591E-01 5.1689256341766920E-01 5.1874808437575470E-01 5.2059107617953559E-01 5.2242159376195696E-01 5.2423969185070896E-01 5.2604542496870454E-01 5.2783884743455878E-01 5.2962001336307230E-01 5.3138897666571694E-01 5.3314579105112470E-01 5.3489051002557908E-01 5.3662318689350930E-01 5.3834387475798662E-01 5.4005262652122454E-01 5.4174949488507995E-01 5.4343453235155792E-01 5.4510779122331732E-01 5.4676932360418118E-01 5.4841918139964685E-01 5.5005741631739946E-01 5.5168407986782730E-01 5.5329922336454040E-01 5.5490289792488878E-01 5.5649515447048448E-01 5.5807604372772468E-01 5.5964561622831743E-01 5.6120392230980809E-01 5.6275101211610801E-01 5.6428693559802490E-01 5.6581174251379551E-01 5.6732548242961800E-01 5.6882820472018825E-01 5.7031995856923423E-01 5.7180079297005648E-01 5.7327075672606564E-01 5.7472989845132350E-01 5.7617826657108429E-01 5.7761590932233864E-01 5.7904287475435678E-01 5.8045921072923468E-01 5.8186496492243966E-01 5.8326018482335795E-01 5.8464491773584371E-01 5.8601921077876684E-01 5.8738311088656447E-01 5.8873666480979192E-01 5.9007991911567281E-01 5.9141292018865466E-01 5.9273571423095917E-01 5.9404834726313860E-01 5.9535086512462876E-01 5.9664331347430466E-01 5.9792573779103730E-01 5.9919818337424824E-01 6.0046069534446800E-01 6.0171331864389266E-01 6.0295609803694106E-01 6.0418907811081446E-01 6.0541230327605300E-01 6.0662581776709568E-01 6.0782966564283925E-01 6.0902389078719688E-01 6.1020853690965815E-01 6.1138364754584840E-01 6.1254926605808879E-01 6.1370543563595581E-01 6.1485219929684132E-01 6.1598959988651292E-01 6.1711768007967371E-01 6.1823648238052265E-01 6.1934604912331315E-01 6.2044642247291537E-01 6.2153764442537396E-01 6.2261975680846882E-01 6.2369280128227411E-01 6.2475681933971805E-01 6.2581185230714165E-01 6.2685794134485817E-01 6.2789512744771059E-01 6.2892345144563155E-01 6.2994295400420075E-01 6.3095367562520144E-01 6.3195565664718012E-01 6.3294893724600154E-01 6.3393355743540603E-01 6.3490955706756602E-01 6.3587697583364133E-01 6.3683585326433423E-01 6.3778622873044399E-01 6.3872814144342149E-01 6.3966163045592317E-01 6.4058673466236304E-01 6.4150349279946595E-01 6.4241194344681951E-01 6.4331212502742485E-01 6.4420407580824834E-01 6.4508783390076940E-01 6.4596343726153260E-01 6.4683092369269424E-01 6.4769033084257055E-01 6.4854169620618585E-01 6.4938505712581696E-01 6.5022045079154145E-01 6.5104791424178021E-01 6.5186748436384201E-01 6.5267919789446760E-01 6.5348309142037120E-01 6.5427920137878237E-01 6.5506756405798605E-01 6.5584821559786355E-01 6.5662119199043012E-01 6.5738652908037354E-01 6.5814426256559144E-01 6.5889442799772624E-01 6.5963706078270190E-01 6.6037219618125642E-01 6.6109986930947617E-01 6.6182011513932770E-01 6.6253296849918852E-01 6.6323846407437825E-01 6.6393663640768708E-01 6.6462751989990321E-01 6.6531114881034081E-01 6.6598755725736580E-01 6.6665677921892064E-01 6.6731884853304846E-01 6.6797379889841446E-01 6.6862166387482924E-01 6.6926247688376783E-01 6.6989627120889028E-01 6.7052307999655836E-01 6.7114293625635368E-01 6.7175587286159333E-01 6.7236192254984439E-01 6.7296111792343716E-01 6.7355349144997856E-01 6.7413907546286156E-01 6.7471790216177718E-01 6.7529000361322111E-01 6.7585541175100261E-01 6.7641415837674990E-01 6.7696627516041608E-01 6.7751179364078196E-01 6.7805074522595876E-01 6.7858316119389039E-01 6.7910907269285203E-01 6.7962851074194919E-01 6.8014150623161640E-01 6.8064808992411141E-01 6.8114829245401143E-01 6.8164214432870596E-01 6.8212967592888996E-01 6.8261091750905323E-01 6.8308589919797136E-01 6.8355465099919388E-01 6.8401720279153055E-01 6.8447358432953775E-01 6.8492382524400164E-01 6.8536795504242276E-01 6.8580600310949613E-01 6.8623799870759272E-01 6.8666397097723764E-01 6.8708394893758795E-01 6.8749796148690834E-01 6.8790603740304646E-01 6.8830820534390647E-01 6.8870449384792054E-01 6.8909493133451949E-01 6.8947954610460305E-01 6.8985836634100695E-01 6.9023142010896932E-01 6.9059873535659666E-01 6.9096033991532690E-01 6.9131626150039172E-01 6.9166652771127735E-01 6.9201116603218493E-01 6.9235020383248791E-01 6.9268366836718831E-01 6.9301158677737307E-01 6.9333398609066765E-01 6.9365089322168805E-01 6.9396233497249271E-01 6.9426833803303090E-01 6.9456892898159195E-01 6.9486413428525173E-01 6.9515398030031761E-01 6.9543849327277329E-01 6.9571769933872063E-01 6.9599162452482055E-01 6.9626029474873397E-01 6.9652373581955829E-01 6.9678197343826553E-01 6.9703503319813642E-01 6.9728294058519580E-01 6.9752572097864440E-01 6.9776339965128986E-01 6.9799600176997578E-01 6.9822355239601119E-01 6.9844607648559631E-01 6.9866359889024865E-01 6.9887614435722623E-01 6.9908373752995034E-01 6.9928640294842626E-01 ===== TPHI 1 ===== #tphi(r), for tphi(r)/r*Ylm) 1 : radial mesh index 0.0000000000000000E+00 3.7441782019403311E-03 7.4881880949663106E-03 1.1231861392193371E-02 1.4975029850792720E-02 1.8717525294009860E-02 2.2459179633171761E-02 2.6199824889679112E-02 2.9939293216979610E-02 3.3677416922518869E-02 3.7414028489664963E-02 4.1148960599602859E-02 4.4882046153195208E-02 4.8613118292805513E-02 5.2342010424079981E-02 5.6068556237684593E-02 5.9792589730993197E-02 6.3513945229723479E-02 6.7232457409516430E-02 7.0947961317456301E-02 7.4660292393526825E-02 7.8369286492000284E-02 8.2074779902755746E-02 8.5776609372522489E-02 8.9474612126045447E-02 9.3168625887168774E-02 9.6858488899833547E-02 1.0054403994898679E-01 1.0422511838139741E-01 1.0790156412637560E-01 1.1157321771639329E-01 1.1523992030759950E-01 1.1890151370022940E-01 1.2255784035890330E-01 1.2620874343281041E-01 1.2985406677577499E-01 1.3349365496620241E-01 1.3712735332689849E-01 1.4075500794476309E-01 1.4437646569034940E-01 1.4799157423729031E-01 1.5160018208158549E-01 1.5520213856074550E-01 1.5879729387279279E-01 1.6238549909511160E-01 1.6596660620314779E-01 1.6954046808895190E-01 1.7310693857956461E-01 1.7666587245523929E-01 1.8021712546750010E-01 1.8376055435703101E-01 1.8729601687139349E-01 1.9082337178256961E-01 1.9434247890432590E-01 1.9785319910939739E-01 2.0135539434648669E-01 2.0484892765707510E-01 2.0833366319204430E-01 2.1180946622810351E-01 2.1527620318402069E-01 2.1873374163665371E-01 2.2218195033677901E-01 2.2562069922471531E-01 2.2904985944573769E-01 2.3246930336528240E-01 2.3587890458393471E-01 2.3927853795220219E-01 2.4266807958506739E-01 2.4604740687631729E-01 2.4941639851264871E-01 2.5277493448754429E-01 2.5612289611491940E-01 2.5946016604253419E-01 2.6278662826517118E-01 2.6610216813757293E-01 2.6940667238713972E-01 2.7270002912638353E-01 2.7598212786513582E-01 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5.0982516171948056E-01 5.1186709709949252E-01 5.1389423818933544E-01 5.1590661447713415E-01 5.1790425674315721E-01 5.1988719704502795E-01 5.2185546870267796E-01 5.2380910628304644E-01 5.2574814558452965E-01 5.2767262362118061E-01 5.2958257860666647E-01 5.3147804993798164E-01 5.3335907817892636E-01 5.3522570504334610E-01 5.3707797337814356E-01 5.3891592714606240E-01 5.4073961140824500E-01 5.4254907230657290E-01 5.4434435704578910E-01 5.4612551387540875E-01 5.4789259207142171E-01 5.4964564191779042E-01 5.5138471468774919E-01 5.5310986262490469E-01 5.5482113892414953E-01 5.5651859771238454E-01 5.5820229402906252E-01 5.5987228380655207E-01 5.6152862385032865E-01 5.6317137181899912E-01 5.6480058620416118E-01 5.6641632631010552E-01 5.6801865223336534E-01 5.6960762484211624E-01 5.7118330575543752E-01 5.7274575732242916E-01 5.7429504260120579E-01 5.7583122533775633E-01 5.7735436994468858E-01 5.7886454147985711E-01 5.8036180562488149E-01 5.8184622866356295E-01 5.8331787746020269E-01 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