Generated using Andrea Dal Corso code (rrkj3) Andrea Dal Corso Generation date: 24Nov2004 Au 2 The Pseudo was generated with a Fully-Relativistic Calculation 2.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 3 2 4.00 1.80000000000 2.40000000000 -0.59423407475 5D 3 2 0.00 1.80000000000 2.40000000000 -0.48121993219 5D 3 2 6.00 1.80000000000 2.40000000000 -0.44879422947 5D 3 2 0.00 1.80000000000 2.40000000000 -0.09775906639 6P 2 1 0.00 3.30000000000 3.30000000000 -0.05592566286 6P 2 1 0.00 3.30000000000 3.30000000000 -0.05590122431 6S 1 0 1.00 2.70000000000 2.70000000000 -0.44879299493 0 Version Number Au Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 11.00000000000 Z valence -66.48006376607 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1279 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 4.00 5D 2 6.00 6S 0 1.00 6P 1 0.00 6P 1 0.00 1.15428096906E-05 1.16880003629E-05 1.18350173091E-05 1.19838835008E-05 1.21346221987E-05 1.22872569559E-05 1.24418116221E-05 1.25983103467E-05 1.27567775829E-05 1.29172380915E-05 1.30797169449E-05 1.32442395307E-05 1.34108315558E-05 1.35795190506E-05 1.37503283730E-05 1.39232862121E-05 1.40984195930E-05 1.42757558806E-05 1.44553227842E-05 1.46371483613E-05 1.48212610227E-05 1.50076895362E-05 1.51964630318E-05 1.53876110056E-05 1.55811633250E-05 1.57771502328E-05 1.59756023525E-05 1.61765506925E-05 1.63800266515E-05 1.65860620229E-05 1.67946890003E-05 1.70059401821E-05 1.72198485766E-05 1.74364476074E-05 1.76557711187E-05 1.78778533801E-05 1.81027290925E-05 1.83304333931E-05 1.85610018613E-05 1.87944705238E-05 1.90308758605E-05 1.92702548103E-05 1.95126447766E-05 1.97580836333E-05 2.00066097308E-05 2.02582619018E-05 2.05130794675E-05 2.07711022435E-05 2.10323705465E-05 2.12969252002E-05 2.15648075418E-05 2.18360594285E-05 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1.83725340664E-01 1.88275853349E-01 1.92936441584E-01 1.97709631521E-01 2.02598002528E-01 2.07604180310E-01 2.12730848996E-01 2.17980739060E-01 2.23356640588E-01 2.28861391057E-01 2.34497887408E-01 2.40269078997E-01 2.46177970195E-01 2.52227621999E-01 2.58421151156E-01 2.64761731952E-01 2.71252592212E-01 2.77897021052E-01 2.84698362548E-01 2.91660016842E-01 2.98785445512E-01 3.06078163633E-01 3.13541746919E-01 3.21179826421E-01 3.28996091579E-01 3.36994288932E-01 3.45178220923E-01 3.53551746953E-01 3.62118781654E-01 3.70883295149E-01 3.79849311403E-01 3.89020908523E-01 3.98402215810E-01 4.07997415349E-01 4.17810737685E-01 4.27846462781E-01 4.38108917624E-01 4.48602473822E-01 4.59331545626E-01 4.70300590140E-01 4.81514100866E-01 4.92976608821E-01 5.04692677453E-01 5.16666900666E-01 5.28903899606E-01 5.41408317497E-01 5.54184818212E-01 5.67238079935E-01 5.80572792473E-01 5.94193650130E-01 6.08105349747E-01 6.22312582358E-01 6.36820028083E-01 6.51632350884E-01 6.66754190685E-01 6.82190156356E-01 6.97944818420E-01 7.14022700935E-01 7.30428272475E-01 7.47165936984E-01 7.64240025104E-01 7.81654782182E-01 7.99414358393E-01 8.17522797904E-01 8.35984024473E-01 8.54801831157E-01 8.73979864958E-01 8.93521612871E-01 9.13430387817E-01 9.33709310862E-01 9.54361296282E-01 9.75389033088E-01 9.96794966313E-01 1.01858127875E+00 1.04074986902E+00 1.06330233176E+00 1.08623993449E+00 1.10956359381E+00 1.13327385232E+00 1.15737085164E+00 1.18185430659E+00 1.20672347730E+00 1.23197713920E+00 1.25761355497E+00 1.28363044026E+00 1.31002493389E+00 1.33679356167E+00 1.36393220226E+00 1.39143605109E+00 1.41929958150E+00 1.44751650651E+00 1.47607973858E+00 1.50498134765E+00 1.53421251856E+00 1.56376350718E+00 1.59362359542E+00 1.62378104422E+00 1.65422304732E+00 1.68493568222E+00 1.71590386076E+00 1.74711128032E+00 1.77854037136E+00 1.81017224758E+00 1.84198665356E+00 1.87396191280E+00 1.90607487600E+00 1.93830086893E+00 1.97061364125E+00 2.00298531567E+00 2.03538633807E+00 2.06778542948E+00 2.10014953878E+00 2.13244379859E+00 2.16463148297E+00 2.19667396844E+00 2.22853069870E+00 2.26015915331E+00 2.29151482143E+00 2.32255118120E+00 2.35321968482E+00 2.38346975179E+00 2.41324876932E+00 2.44250210190E+00 2.47117311159E+00 2.49920318823E+00 2.52653179336E+00 2.55309651634E+00 2.57883314646E+00 2.60367576130E+00 2.62755683175E+00 2.65040734847E+00 2.67215696755E+00 2.69273418005E+00 2.71206650640E+00 2.73008071592E+00 2.74670307693E+00 2.76185963512E+00 2.77547652592E+00 2.78748032113E+00 2.79779841080E+00 2.80635942618E+00 2.81309370047E+00 2.81793377402E+00 2.82081494340E+00 2.82167585529E+00 2.82045914990E+00 2.81711215069E+00 2.81158760550E+00 2.80384447710E+00 2.79384878353E+00 2.78157448956E+00 2.76700444547E+00 2.75013137414E+00 2.73095890240E+00 2.70950263290E+00 2.68579125366E+00 2.65986767743E+00 2.63179020512E+00 2.60163370528E+00 2.56949079652E+00 2.53547302573E+00 2.49971202219E+00 2.46236061685E+00 2.42359390507E+00 2.38361023212E+00 2.34263208031E+00 2.30090682834E+00 2.25870735610E+00 2.21633246327E+00 2.17410706424E+00 2.13238212631E+00 2.09153430631E+00 2.05196524620E+00 2.01410048211E+00 1.97838791775E+00 1.94529581840E+00 1.91531027238E+00 1.88893207477E+00 1.86667298564E+00 1.84905131608E+00 1.83658680551E+00 1.82979475060E+00 1.82917936187E+00 1.83522632924E+00 1.84839458874E+00 1.86910730405E+00 1.89774208394E+00 1.93462048744E+00 1.97999688610E+00 2.03404677930E+00 2.09685469544E+00 2.16840183483E+00 2.24855365624E+00 2.33704764103E+00 2.43348150992E+00 2.53730221320E+00 2.64779604966E+00 2.76408031549E+00 2.88509691916E+00 3.00960842958E+00 3.13619705613E+00 3.26326706855E+00 3.38905117897E+00 3.51162139330E+00 3.62890481589E+00 3.73870484941E+00 3.83872815666E+00 3.92661766731E+00 3.99999178575E+00 4.05648980965E+00 4.09382339400E+00 4.10983368219E+00 4.10255349472E+00 4.07027370125E+00 4.01161261478E+00 3.92558694588E+00 3.81168252889E+00 3.66992270830E+00 3.50093193536E+00 3.30599178727E+00 3.08708628797E+00 2.84693306104E+00 2.58899649894E+00 2.31747875004E+00 2.03728390215E+00 1.75395024303E+00 1.47354486213E+00 1.20251409191E+00 9.47482310628E-01 7.14990401932E-01 5.11163652308E-01 3.41297033883E-01 2.09343686067E-01 1.17290001437E-01 6.43981230537E-02 4.62939698030E-02 5.38761858655E-02 7.51016065563E-02 1.05484948081E-01 1.42801256102E-01 1.84624604455E-01 2.28346083232E-01 2.71196645359E-01 3.10275058618E-01 3.42581145537E-01 3.65054413467E-01 3.74618119839E-01 3.68228342775E-01 3.42931044333E-01 2.95895531844E-01 2.24727130261E-01 1.25111327925E-01 1.44192022749E-02 -1.42912093332E-03 1.42833123331E-04 -1.23974685453E-05 3.54912145297E-06 2.46646469348E-06 3.01845068207E-06 3.35886979052E-06 3.67447331063E-06 3.95023562648E-06 4.19087038303E-06 8 Number of nonzero Dij 1 1 -2.41763656177E+00 1 2 -2.07492951978E+00 2 2 -1.78887056363E+00 3 3 -2.26494331509E+00 3 4 -1.76454256251E+00 4 4 -1.37451912438E+00 5 5 3.41864513234E-02 6 6 4.73372493680E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 2 i j (l(j)) 4.09477130152E-01 Q_int 1.54721941608E-29 1.66772328652E-29 1.79761249858E-29 1.93761802164E-29 2.08852775597E-29 2.25119096682E-29 2.42652306373E-29 2.61551075212E-29 2.81921758615E-29 3.03878995398E-29 3.27546352922E-29 3.53057022491E-29 3.80554568898E-29 4.10193738357E-29 4.42141329362E-29 4.76577131364E-29 5.13694936565E-29 5.53703630506E-29 5.96828367602E-29 6.43311838228E-29 6.93415634493E-29 7.47421722385E-29 8.05634028574E-29 8.68380150800E-29 9.36013201476E-29 1.00891379487E-28 1.08749218909E-28 1.17219059481E-28 1.26348566394E-28 1.36189117201E-28 1.46796090951E-28 1.58229179845E-28 1.70552725159E-28 1.83836079336E-28 1.98153996273E-28 2.13587052013E-28 2.30222098194E-28 2.48152750821E-28 2.67479917103E-28 2.88312363319E-28 3.10767326918E-28 3.34971176290E-28 3.61060121918E-28 3.89180982922E-28 4.19492013307E-28 4.52163792555E-28 4.87380185586E-28 5.25339377484E-28 5.66254988810E-28 6.10357277780E-28 6.57894436077E-28 7.09133985582E-28 7.64364283889E-28 8.23896147080E-28 8.88064598884E-28 9.57230756067E-28 1.03178386067E-27 1.11214347052E-27 1.19876182034E-27 1.29212636678E-27 1.39276253164E-27 1.50123665874E-27 1.61815920112E-27 1.74418815643E-27 1.88003276989E-27 2.02645752573E-27 2.18428644933E-27 2.35440774462E-27 2.53777879253E-27 2.73543153879E-27 2.94847830135E-27 3.17811803009E-27 3.42564305411E-27 3.69244635442E-27 3.98002940321E-27 4.29001061354E-27 4.62413444720E-27 4.98428123191E-27 5.37247774312E-27 5.79090860994E-27 6.24192860949E-27 6.72807591870E-27 7.25208639824E-27 7.81690898899E-27 8.42572230757E-27 9.08195253445E-27 9.78929269527E-27 1.05517234438E-26 1.13735354638E-26 1.22593536150E-26 1.32141629606E-26 1.42433368213E-26 1.53526670141E-26 1.65483964469E-26 1.78372542511E-26 1.92264936509E-26 2.07239327814E-26 2.23379986870E-26 2.40777747449E-26 2.59530517835E-26 2.79743831817E-26 3.01531442592E-26 3.25015962928E-26 3.50329555186E-26 3.77614675079E-26 4.07024873363E-26 4.38725659962E-26 4.72895435402E-26 5.09726494782E-26 5.49426109941E-26 5.92217695911E-26 6.38342068210E-26 6.88058798072E-26 7.41647673215E-26 7.99410272383E-26 8.61671662529E-26 9.28782228165E-26 1.00111964321E-25 1.07909099638E-25 1.16313508217E-25 1.25372487020E-25 1.35137016693E-25 1.45662048465E-25 1.57006813398E-25 1.69235155711E-25 1.82415892078E-25 1.96623198903E-25 2.11937029751E-25 2.28443565307E-25 2.46235698365E-25 2.65413556592E-25 2.86085066018E-25 3.08366558395E-25 3.32383425880E-25 3.58270826688E-25 3.86174445717E-25 4.16251314411E-25 4.48670694473E-25 4.83615030412E-25 5.21280976270E-25 5.61880502324E-25 6.05642087975E-25 6.52812007547E-25 7.03655716233E-25 7.58459343975E-25 8.17531305705E-25 8.81204036989E-25 9.49835864853E-25 1.02381302432E-24 1.10355183200E-24 1.18950102897E-24 1.28214430613E-24 1.38200302620E-24 1.48963915785E-24 1.60565843816E-24 1.73071378153E-24 1.86550895406E-24 2.01080253406E-24 2.16741218108E-24 2.33621923739E-24 2.51817368782E-24 2.71429950601E-24 2.92570041688E-24 3.15356610805E-24 3.39917892492E-24 3.66392108730E-24 3.94928246800E-24 4.25686897732E-24 4.58841160049E-24 4.94577613908E-24 5.33097371102E-24 5.74617206845E-24 6.19370779702E-24 6.67609946541E-24 7.19606179885E-24 7.75652095662E-24 8.36063099947E-24 9.01179163944E-24 9.71366737229E-24 1.04702080999E-23 1.12856713589E-23 1.21646462804E-23 1.31120794164E-23 1.41333025767E-23 1.52340628344E-23 1.64205548688E-23 1.76994558264E-23 1.90779628975E-23 2.05638338195E-23 2.21654305346E-23 2.38917662478E-23 2.57525561497E-23 2.77582720903E-23 2.99202015110E-23 3.22505109656E-23 3.47623145898E-23 3.74697479024E-23 4.03880473553E-23 4.35336360782E-23 4.69242163024E-23 5.05788689824E-23 5.45181611765E-23 5.87642617911E-23 6.33410663385E-23 6.82743314130E-23 7.35918196390E-23 7.93234559096E-23 8.55014957922E-23 9.21607070519E-23 9.93385653116E-23 1.07075464951E-22 1.15414946431E-22 1.24403941325E-22 1.34093036432E-22 1.44536758460E-22 1.55793880884E-22 1.67927754699E-22 1.81006664941E-22 1.95104214966E-22 2.10299740664E-22 2.26678756934E-22 2.44333438930E-22 2.63363140788E-22 2.83874954758E-22 3.05984313876E-22 3.29815641584E-22 3.55503051934E-22 3.83191104339E-22 4.13035617097E-22 4.45204544281E-22 4.79878920925E-22 5.17253881818E-22 5.57539759659E-22 6.00963268726E-22 6.47768780747E-22 6.98219700131E-22 7.52599946315E-22 8.11215551556E-22 8.74396383174E-22 9.42497999920E-22 1.01590365294E-21 1.09502644255E-21 1.18031164304E-21 1.27223920853E-21 1.37132647390E-21 1.47813106627E-21 1.59325404303E-21 1.71734327443E-21 1.85109708953E-21 1.99526820614E-21 2.15066796687E-21 2.31817090503E-21 2.49871966622E-21 2.69333031318E-21 2.90309804381E-21 3.12920335456E-21 3.37291868384E-21 3.63561557281E-21 3.91877238396E-21 4.22398262073E-21 4.55296389523E-21 4.90756759430E-21 5.28978929843E-21 5.70178001219E-21 6.14585826928E-21 6.62452318038E-21 7.14046849726E-21 7.69659777221E-21 8.29604069817E-21 8.94217072151E-21 9.63862402654E-21 1.03893199986E-20 1.11984832811E-20 1.20706675500E-20 1.30107811402E-20 1.40241146685E-20 1.51163708062E-20 1.62936963726E-20 1.75627169265E-20 1.89305740526E-20 2.04049655517E-20 2.19941887612E-20 2.37071872493E-20 2.55536011461E-20 2.75438213949E-20 2.96890482285E-20 3.20013542002E-20 3.44937521233E-20 3.71802683027E-20 4.00760214700E-20 4.31973078655E-20 4.65616929483E-20 5.01881102475E-20 5.40969679136E-20 5.83102635679E-20 6.28517080971E-20 6.77468590892E-20 7.30232646625E-20 7.87106184961E-20 8.48409269351E-20 9.14486891103E-20 9.85710910866E-20 1.06248215133E-19 1.14523265289E-19 1.23442810505E-19 1.33057046710E-19 1.43420079298E-19 1.54590227616E-19 1.66630353159E-19 1.79608213334E-19 1.93596842771E-19 2.08674964340E-19 2.24927432169E-19 2.42445709172E-19 2.61328381773E-19 2.81681714707E-19 3.03620249044E-19 3.27267446781E-19 3.52756385640E-19 3.80230507982E-19 4.09844428044E-19 4.41764802052E-19 4.76171266101E-19 5.13257447078E-19 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