Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: Dario Alfe' Generation date: 2Oct2006 Ir 1 The Pseudo was generated with a Scalar-Relativistic Calculation 0 2.6000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 5D 3 2 7.00 2.10000000000 2.40000000000 -0.52531113155 5D 3 2 0.00 2.10000000000 2.40000000000 -0.20000000000 6P 2 1 0.00 2.40000000000 2.40000000000 -0.08937126301 6S 1 0 2.00 2.60000000000 2.60000000000 -0.46531459893 0 Version Number Ir Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 9.00000000000 Z valence -40.76791232484 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1277 Number of points in mesh 3 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 7.00 6P 1 0.00 6S 0 2.00 1.18426229293E-05 1.19915847879E-05 1.21424203561E-05 1.22951532021E-05 1.24498071908E-05 1.26064064873E-05 1.27649755604E-05 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-1.42446350745E+00 -9.59443143314E-01 -4.87978264901E-01 -1.10976628979E-02 4.70096088824E-01 9.54424893845E-01 1.44063327323E+00 1.92738637361E+00 2.41326783613E+00 2.89677753628E+00 3.37632922353E+00 3.85024811146E+00 4.31676850258E+00 4.77403156501E+00 5.22008342247E+00 5.65287376771E+00 6.07025526434E+00 6.46998406175E+00 6.84972181380E+00 7.20703965637E+00 7.53942466840E+00 7.84428940132E+00 8.11898512094E+00 8.36081944940E+00 8.56707912130E+00 8.73505857541E+00 8.86209507364E+00 8.94561098023E+00 8.98316372384E+00 8.97250380808E+00 8.91164101982E+00 8.79891870338E+00 8.63309562251E+00 8.41343451493E+00 8.13979595923E+00 7.81273562417E+00 7.43360236045E+00 7.00463393835E+00 6.52904654006E+00 6.01111339773E+00 5.45622724634E+00 4.87094054122E+00 4.26297668454E+00 3.64120492644E+00 3.01557002266E+00 2.39697616763E+00 1.79703596832E+00 1.22845054077E+00 6.98469985494E-01 2.68674054033E-01 1.53612435817E-01 9.40126884293E-02 4.55685580811E-02 1.54524401522E-02 2.10732943121E-03 -1.09977744421E-04 -1.01484013431E-04 -9.34924995560E-05 -8.60193768324E-05 -7.90310700875E-05 -7.25008672983E-05 2.40 2.40 6P 4 Number of nonzero Dij 1 1 -2.57676641671E+00 1 2 -2.93866671778E+00 2 2 -3.35977452321E+00 3 3 4.15360475505E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 2 i j (l(j)) 3.05759623616E-01 Q_int 8.59460452329E-30 9.26398799871E-30 9.98550583772E-30 1.07632184810E-29 1.16015026130E-29 1.25050757929E-29 1.34790230027E-29 1.45288252639E-29 1.56603904828E-29 1.68800866979E-29 1.81947779170E-29 1.96118627455E-29 2.11393160224E-29 2.27857337009E-29 2.45603812222E-29 2.64732456588E-29 2.85350919178E-29 3.07575233219E-29 3.31530469088E-29 3.57351438161E-29 3.85183451485E-29 4.15183137533E-29 4.47519323656E-29 4.82373986177E-29 5.19943274492E-29 5.60438614927E-29 6.04087900565E-29 6.51136773750E-29 7.01850008473E-29 7.56513000420E-29 8.15433373078E-29 8.78942708929E-29 9.47398415475E-29 1.02118573660E-28 1.10071992057E-28 1.18644855692E-28 1.27885409532E-28 1.37845656062E-28 1.48581647934E-28 1.60153803418E-28 1.72627246404E-28 1.86072172906E-28 2.00564246092E-28 2.16185022092E-28 2.33022408967E-28 2.51171161420E-28 2.70733414048E-28 2.91819256110E-28 3.14547351077E-28 3.39045604420E-28 3.65451883422E-28 3.93914793041E-28 4.24594512206E-28 4.57663695247E-28 4.93308443528E-28 5.31729352761E-28 5.73142641884E-28 6.17781369864E-28 6.65896747268E-28 7.17759549982E-28 7.73661643046E-28 8.33917623159E-28 8.98866589115E-28 9.68874050133E-28 1.04433398280E-27 1.12567104825E-27 1.21334298197E-27 1.30784316981E-27 1.40970342452E-27 1.51949697867E-27 1.63784171056E-27 1.76540362139E-27 1.90290058333E-27 2.05110637939E-27 2.21085505802E-27 2.38304562683E-27 2.56864711186E-27 2.76870401095E-27 2.98434217174E-27 3.21677512757E-27 3.46731092678E-27 3.73735949395E-27 4.02844056446E-27 4.34219223696E-27 4.68038019203E-27 5.04490762879E-27 5.43782597541E-27 5.86134643378E-27 6.31785242340E-27 6.80991299435E-27 7.34029728500E-27 7.91199010571E-27 8.52820873628E-27 9.19242103158E-27 9.90836493743E-27 1.06800695264E-26 1.15118776719E-26 1.24084704884E-26 1.33748936751E-26 1.44165859109E-26 1.55394094618E-26 1.67496831714E-26 1.80542180211E-26 1.94603554597E-26 2.09760087185E-26 2.26097073442E-26 2.43706451999E-26 2.62687322050E-26 2.83146501046E-26 3.05199125821E-26 3.28969300549E-26 3.54590795147E-26 3.82207798092E-26 4.11975727857E-26 4.44062107550E-26 4.78647507674E-26 5.15926562313E-26 5.56109064462E-26 5.99421146662E-26 6.46106553599E-26 6.96428013804E-26 7.50668718198E-26 8.09133913785E-26 8.72152621473E-26 9.40079487685E-26 1.01329678018E-25 1.09221653931E-25 1.17728289685E-25 1.26897457539E-25 1.36780758243E-25 1.47433811429E-25 1.58916568613E-25 1.71293650586E-25 1.84634711076E-25 1.99014828731E-25 2.14514929634E-25 2.31222242729E-25 2.49230790713E-25 2.68641919160E-25 2.89564866857E-25 3.12117380562E-25 3.36426377640E-25 3.62628660305E-25 3.90871685496E-25 4.21314394712E-25 4.54128108475E-25 4.89497490457E-25 5.27621586709E-25 5.68714945809E-25 6.13008826271E-25 6.60752497984E-25 7.12214645005E-25 7.67684877627E-25 8.27475362189E-25 8.91922577842E-25 9.61389210131E-25 1.03626619206E-24 1.11697490410E-24 1.20396954560E-24 1.29773969084E-24 1.39881304417E-24 1.50775840974E-24 1.62518889254E-24 1.75176534870E-24 1.88820010460E-24 2.03526096552E-24 2.19377553662E-24 2.36463588039E-24 2.54880353684E-24 2.74731493469E-24 2.96128722407E-24 3.19192456335E-24 3.44052489579E-24 3.70848725383E-24 3.99731963239E-24 4.30864747525E-24 4.64422282254E-24 5.00593417051E-24 5.39581709937E-24 5.81606572873E-24 6.26904506534E-24 6.75730431253E-24 7.28359121611E-24 7.85086752776E-24 8.46232567267E-24 9.12140671535E-24 9.83181972468E-24 1.05975626472E-23 1.14229448062E-23 1.23126111528E-23 1.32715684064E-23 1.43052132301E-23 1.54193626020E-23 1.66202865502E-23 1.79147434388E-23 1.93100180012E-23 2.08139623362E-23 2.24350400966E-23 2.41823741195E-23 2.60657977664E-23 2.80959102619E-23 3.02841363420E-23 3.26427905488E-23 3.51851465318E-23 3.79255117474E-23 4.08793079761E-23 4.40631581107E-23 4.74949797037E-23 5.11940858009E-23 5.51812936283E-23 5.94790417439E-23 6.41115163134E-23 6.91047872215E-23 7.44869547837E-23 8.02883078846E-23 8.65414944327E-23 9.32817050909E-23 1.00546871317E-22 1.08377878828E-22 1.16818797690E-22 1.25917130329E-22 1.35724078856E-22 1.46294833215E-22 1.57688881773E-22 1.69970346095E-22 1.83208341803E-22 1.97477367526E-22 2.12857724158E-22 2.29435966759E-22 2.47305391655E-22 2.66566561477E-22 2.87327871090E-22 3.09706157603E-22 3.33827357880E-22 3.59827217271E-22 3.87852053537E-22 4.18059580273E-22 4.50619794461E-22 4.85715933153E-22 5.23545504662E-22 5.64321400067E-22 6.08273091285E-22 6.55647922460E-22 7.06712501919E-22 7.61754202551E-22 8.21082779038E-22 8.85032111037E-22 9.53962082137E-22 1.02826060515E-21 1.10834580515E-21 1.19466837252E-21 1.28771409927E-21 1.38800661291E-21 1.49611032323E-21 1.61263359860E-21 1.73823218960E-21 1.87361291943E-21 2.01953766158E-21 2.17682762740E-21 2.34636798758E-21 2.52911285358E-21 2.72609064699E-21 2.93840988714E-21 3.16726542945E-21 3.41394518958E-21 3.67983739143E-21 3.96643837950E-21 4.27536103980E-21 4.60834387656E-21 4.96726079592E-21 5.35413165159E-21 5.77113361181E-21 6.22061341171E-21 6.70510055985E-21 7.22732157335E-21 7.79021532179E-21 8.39694956603E-21 9.05093878524E-21 9.75586339236E-21 1.05156904461E-20 1.13346959760E-20 1.22174890465E-20 1.31690376951E-20 1.41946968905E-20 1.53002386684E-20 1.64918846147E-20 1.77763408777E-20 1.91608359086E-20 2.06531611401E-20 2.22617148336E-20 2.39955493420E-20 2.58644220527E-20 2.78788502988E-20 3.00501705463E-20 3.23906021924E-20 3.49133163309E-20 3.76325098749E-20 4.05634854515E-20 4.37227375195E-20 4.71280451940E-20 5.07985723010E-20 5.47549752239E-20 5.90195191505E-20 6.36162033729E-20 6.85708963469E-20 7.39114812700E-20 7.96680129979E-20 8.58728871820E-20 9.25610225801E-20 9.97700575665E-20 1.07540561947E-19 1.15916265269E-19 1.24944302920E-19 1.34675481381E-19 1.45164564153E-19 1.56470579941E-19 1.68657154851E-19 1.81792870448E-19 1.95951649711E-19 2.11213173045E-19 2.27663326690E-19 2.45394686057E-19 2.64507036713E-19 2.85107935930E-19 3.07313317981E-19 3.31248146574E-19 3.57047118103E-19 3.84855419666E-19 4.14829546127E-19 4.47138180806E-19 4.81963144772E-19 5.19500420059E-19 5.59961252580E-19 6.03573340942E-19 6.50582117848E-19 7.01252131297E-19 7.55868533366E-19 8.14738684932E-19 8.78193885391E-19 9.46591237080E-19 1.02031565492E-18 1.09978203255E-18 1.18543757725E-18 1.27776432657E-18 1.37728186113E-18 1.48455022858E-18 1.60017309535E-18 1.72480114384E-18 1.85913573426E-18 2.00393285154E-18 2.16000735982E-18 2.32823758809E-18 2.50957027319E-18 2.70502588761E-18 2.91570438236E-18 3.14279137704E-18 3.38756483209E-18 3.65140224063E-18 3.93578838045E-18 4.24232366983E-18 4.57273317399E-18 4.92887631315E-18 5.31275732661E-18 5.72653655181E-18 6.17254258192E-18 6.65328537020E-18 7.17147035506E-18 7.73001368523E-18 8.33205863065E-18 8.98099327162E-18 9.68046956556E-18 1.04344238988E-17 1.12470992389E-17 1.21230690126E-17 1.30672628431E-17 1.40849942922E-17 1.51819907624E-17 1.63644257293E-17 1.76389534825E-17 1.90127465741E-17 2.04935361824E-17 2.20896556202E-17 2.38100872309E-17 2.56645129379E-17 2.76633687306E-17 2.98179033933E-17 3.21402418094E-17 3.46434531951E-17 3.73416246474E-17 4.02499404207E-17 4.33847673773E-17 4.67637470937E-17 5.04058951397E-17 5.43317080901E-17 5.85632788713E-17 6.31244210906E-17 6.80408030490E-17 7.33400921923E-17 7.90521108111E-17 8.52090038680E-17 9.18454198962E-17 9.89987059861E-17 1.06709117959E-16 1.15020046909E-16 1.23978263390E-16 1.33634180620E-16 1.44042138183E-16 1.55260710162E-16 1.67352970049E-16 1.80387136658E-16 1.94436380240E-16 2.09579898380E-16 2.25902817977E-16 2.43496955010E-16 2.62461448534E-16 2.82902997022E-16 3.04936566620E-16 3.28686231739E-16 3.54285486729E-16 3.81878637557E-16 4.11620831999E-16 4.43679440564E-16 4.78234967184E-16 5.15481699316E-16 5.55629372481E-16 5.98903957154E-16 6.45548874255E-16 6.95826726430E-16 7.50020330267E-16 8.08434687176E-16 8.71398665222E-16 9.39266540693E-16 1.01242021792E-15 1.09127111862E-15 1.17626344579E-15 1.26787512259E-15 1.36662278951E-15 1.47305867975E-15 1.58778700379E-15 1.71145019918E-15 1.84474352775E-15 1.98841851533E-15 2.14328419276E-15 2.31020977102E-15 2.49013757252E-15 2.68408026832E-15 2.89312756127E-15 3.11845164828E-15 3.36132883366E-15 3.62312123489E-15 3.90530304978E-15 4.20946016284E-15 4.53730941779E-15 4.89069078024E-15 5.27159515511E-15 5.68216330927E-15 6.12471208918E-15 6.60172379605E-15 7.11588897684E-15 7.67009911871E-15 8.26747250974E-15 8.91137107614E-15 9.60541780686E-15 1.03535193901E-14 1.11598845076E-14 1.20290523850E-14 1.29659162167E-14 1.39757418866E-14 1.50642174947E-14 1.62374678935E-14 1.75020929278E-14 1.88652089805E-14 2.03344910597E-14 2.19182031343E-14 2.36252578205E-14 2.54652649434E-14 2.74485793540E-14 2.95863548061E-14 3.18906250380E-14 3.43743551777E-14 3.70515328176E-14 3.99372128902E-14 4.30476311043E-14 4.64002980655E-14 5.00141024923E-14 5.39093195440E-14 5.81079098653E-14 6.26335027485E-14 6.75115504701E-14 7.27695321580E-14 7.84369864699E-14 8.45459026405E-14 9.11305454399E-14 9.82279997298E-14 1.05878193377E-13 1.14124235616E-13 1.23012491919E-13 1.32592965461E-13 1.42919602057E-13 1.54050430977E-13 1.66048208824E-13 1.78980385277E-13 1.92919725371E-13 2.07944662954E-13 2.24139780369E-13 2.41596170525E-13 2.60412076890E-13 2.80693418065E-13 3.02554223197E-13 3.26117597289E-13 3.51516087234E-13 3.78892649886E-13 4.08401306776E-13 4.40208099991E-13 4.74492003942E-13 5.11445940466E-13 5.51277865760E-13 5.94211830643E-13 6.40489561548E-13 6.90371333984E-13 7.44137902054E-13 8.02091750432E-13 8.64559026321E-13 9.31891217645E-13 1.00446721211E-12 1.08269522963E-12 1.16701566779E-12 1.25790279028E-12 1.35586817325E-12 1.46146278023E-12 1.57528099944E-12 1.69796312086E-12 1.83019946162E-12 1.97273419313E-12 2.12636905300E-12 2.29196866445E-12 2.47046463963E-12 2.66286151489E-12 2.87024156812E-12 3.09377160181E-12 3.33470950323E-12 3.59441077812E-12 3.87433648859E-12 4.17606176357E-12 4.50128402489E-12 4.85183326153E-12 5.22968148796E-12 5.63695479279E-12 6.07594444286E-12 6.54912017741E-12 7.05914424966E-12 7.60888592297E-12 8.20143811381E-12 8.84013451570E-12 9.52856815400E-12 1.02706124846E-11 1.10704419127E-11 1.19325557256E-11 1.28618044831E-11 1.38634155622E-11 1.49430236626E-11 1.61067022994E-11 1.73609976278E-11 1.87129656988E-11 2.01702118581E-11 2.17409336640E-11 2.34339669614E-11 2.52588353115E-11 2.72258038780E-11 2.93459373377E-11 3.16311613852E-11 3.40943302434E-11 3.67492993425E-11 3.96110020257E-11 4.26955354961E-11 4.60202482061E-11 4.96038414595E-11 5.34664706384E-11 5.76298615864E-11 6.21174305712E-11 6.69544170221E-11 7.21680252162E-11 7.77875776518E-11 8.38446785881E-11 9.03733929756E-11 9.74104373547E-11 1.04995387159E-10 1.13170896631E-10 1.21982941915E-10 1.31481077448E-10 1.41718714783E-10 1.52753422422E-10 1.64647250494E-10 1.77467077997E-10 1.91284990311E-10 2.06178682536E-10 2.22231897218E-10 2.39534894228E-10 2.58184958349E-10 2.78286945808E-10 2.99953872929E-10 3.23307552149E-10 3.48479273759E-10 3.75610546915E-10 4.04853892888E-10 4.36373699757E-10 4.70347149787E-10 5.06965211050E-10 5.46433711252E-10 5.88974494397E-10 6.34826664814E-10 6.84247931430E-10 7.37516052515E-10 7.94930398043E-10 8.56813629312E-10 9.23513508446E-10 9.95404852974E-10 1.07289163823E-09 1.15640926546E-09 1.24642700614E-09 1.34345063407E-09 1.44802526217E-09 1.56073840743E-09 1.68222327884E-09 1.81316233673E-09 1.95429111689E-09 2.10640236010E-09 2.27035045536E-09 2.44705623255E-09 2.63751212933E-09 2.84278775200E-09 3.06403587274E-09 3.30249890026E-09 3.55951583347E-09 3.83652977614E-09 4.13509601668E-09 4.45689075473E-09 4.80372048443E-09 5.17753212642E-09 5.58042391950E-09 6.01465719436E-09 6.48266902170E-09 6.98708587506E-09 7.53073832700E-09 8.11667690364E-09 8.74818916333E-09 9.42881809961E-09 1.01623819615E-08 1.09529956340E-08 1.18050936532E-08 1.27234550141E-08 1.37132299130E-08 1.47799685344E-08 1.59296521031E-08 1.71687263190E-08 1.85041373774E-08 1.99433708120E-08 2.14944933080E-08 2.31661977815E-08 2.49678519304E-08 2.69095505606E-08 2.90021719508E-08 3.12574385785E-08 3.36879825660E-08 3.63074161500E-08 3.91304076594E-08 4.21727633060E-08 4.54515153559E-08 4.89850170804E-08 5.27930450618E-08 5.68969094229E-08 6.13195725202E-08 6.60857768896E-08 7.12221829899E-08 7.67575176496E-08 8.27227339287E-08 8.91511833603E-08 9.60788014456E-08 1.03544307501E-07 1.11589419880E-07 1.20259087832E-07 1.29601741202E-07 1.39669559410E-07 1.50518761126E-07 1.62209916285E-07 1.74808282139E-07 1.88384165133E-07 2.03013310683E-07 2.18777322969E-07 2.35764116908E-07 2.54068405061E-07 2.73792221777E-07 2.95045487753E-07 3.17946617931E-07 3.42623176029E-07 3.69212579409E-07 3.97862857934E-07 4.28733471125E-07 4.61996187911E-07 4.97836033856E-07 5.36452310916E-07 5.78059695349E-07 6.22889419601E-07 6.71190544702E-07 7.23231329897E-07 7.79300707037E-07 8.39709867583E-07 9.04793970884E-07 9.74913982742E-07 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