Generated using Andrea Dal Corso code (rrkj3) Andrea Dal Corso Generation date: 26Oct2004 Pt 2 The Pseudo was generated with a Fully-Relativistic Calculation 2.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 3 2 4.00 2.10000000000 2.40000000000 -0.66394387800 5D 3 2 0.00 2.10000000000 2.40000000000 -0.55965881382 5D 3 2 4.00 2.10000000000 2.40000000000 -0.49700481387 5D 3 2 0.00 2.10000000000 2.40000000000 -0.13226221413 6P 2 1 0.00 3.30000000000 3.30000000000 -0.08348414422 6P 2 1 0.00 3.40000000000 3.40000000000 -0.08345334149 6S 1 0 2.00 2.60000000000 2.60000000000 -0.49700328594 0 Version Number Pt Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -53.16491049328 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1277 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 4.00 5D 2 4.00 6S 0 2.00 6P 1 0.00 6P 1 0.00 1.16907944302E-05 1.18378465214E-05 1.19867483002E-05 1.21375230328E-05 1.22901942781E-05 1.24447858913E-05 1.26013220275E-05 1.27598271460E-05 1.29203260134E-05 1.30828437081E-05 1.32474056237E-05 1.34140374734E-05 1.35827652937E-05 1.37536154487E-05 1.39266146342E-05 1.41017898815E-05 1.42791685621E-05 1.44587783919E-05 1.46406474353E-05 1.48248041095E-05 1.50112771896E-05 1.52000958123E-05 1.53912894809E-05 1.55848880698E-05 1.57809218291E-05 1.59794213896E-05 1.61804177672E-05 1.63839423680E-05 1.65900269932E-05 1.67987038437E-05 1.70100055260E-05 1.72239650562E-05 1.74406158660E-05 1.76599918075E-05 1.78821271587E-05 1.81070566286E-05 1.83348153629E-05 1.85654389495E-05 1.87989634236E-05 1.90354252741E-05 1.92748614484E-05 1.95173093591E-05 1.97628068891E-05 2.00113923979E-05 2.02631047274E-05 2.05179832083E-05 2.07760676658E-05 2.10373984261E-05 2.13020163227E-05 2.15699627028E-05 2.18412794334E-05 2.21160089083E-05 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1.70994508864E+00 1.78852942799E+00 1.87622515959E+00 1.97292889532E+00 2.07841422310E+00 2.19231963890E+00 2.31413706568E+00 2.44320128859E+00 2.57868068858E+00 2.71956968780E+00 2.86468335983E+00 3.01265469112E+00 3.16193499813E+00 3.31079802388E+00 3.45734823692E+00 3.59953383824E+00 3.73516495777E+00 3.86193745735E+00 3.97746269007E+00 4.07930345551E+00 4.16501625758E+00 4.23219981432E+00 4.27854956582E+00 4.30191770888E+00 4.30037802504E+00 4.27229448324E+00 4.21639229051E+00 4.13182972022E+00 4.01826869932E+00 3.87594175631E+00 3.70571254473E+00 3.50912675559E+00 3.28844980510E+00 3.04668724261E+00 2.78758333741E+00 2.51559276404E+00 2.23581969102E+00 1.95391784489E+00 1.67594425376E+00 1.40815831556E+00 1.15675657022E+00 9.27532051565E-01 7.25445346239E-01 5.54092526550E-01 4.15052987694E-01 3.07097985771E-01 2.25238403995E-01 1.61877637424E-01 1.14646462752E-01 8.27639149913E-02 6.52435177938E-02 6.08896737760E-02 6.82965884657E-02 8.58500736730E-02 1.11732575092E-01 1.43931763363E-01 1.80253012711E-01 2.18336066703E-01 2.55676157433E-01 2.89649797022E-01 3.17545403056E-01 3.36598842732E-01 3.44033928099E-01 3.37107461621E-01 3.13161528439E-01 2.69654360249E-01 2.04444446008E-01 1.13653870079E-01 1.30819970174E-02 -1.29455488816E-03 1.31404510999E-04 -9.42778801869E-06 5.01618092010E-06 4.00841403287E-06 4.48006924797E-06 4.75666630504E-06 5.00796824132E-06 5.22067335840E-06 5.39935273624E-06 8 Number of nonzero Dij 1 1 -2.76146620334E+00 1 2 -4.96190766020E+00 2 2 -9.10490246137E+00 3 3 -2.59586808124E+00 3 4 -3.40671943107E+00 4 4 -4.48813513321E+00 5 5 4.24180706076E-02 6 6 5.88837200040E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 2 i j (l(j)) 3.62719573110E-01 Q_int 1.05728298781E-29 1.13962857555E-29 1.22838757947E-29 1.32405950304E-29 1.42718275315E-29 1.53833767002E-29 1.65814979321E-29 1.78729338188E-29 1.92649520929E-29 2.07653865283E-29 2.23826810256E-29 2.41259371316E-29 2.60049652591E-29 2.80303398968E-29 3.02134591184E-29 3.25666087268E-29 3.51030313943E-29 3.78370011874E-29 4.07839038965E-29 4.39603236207E-29 4.73841360979E-29 5.10746093027E-29 5.50525118793E-29 5.93402300203E-29 6.39618934479E-29 6.89435112071E-29 7.43131180354E-29 8.01009321320E-29 8.63395252149E-29 9.30640058226E-29 1.00312216892E-28 1.08124948727E-28 1.16546168546E-28 1.25623267920E-28 1.35407329471E-28 1.45953414348E-28 1.57320872090E-28 1.69573674626E-28 1.82780776283E-28 1.97016501838E-28 2.12360964790E-28 2.28900518209E-28 2.46728240701E-28 2.65944460222E-28 2.86657318682E-28 3.08983380536E-28 3.33048288758E-28 3.58987471923E-28 3.86946906343E-28 4.17083937570E-28 4.49568165884E-28 4.84582400736E-28 5.22323689537E-28 5.63004426567E-28 6.06853548258E-28 6.54117821556E-28 7.05063232645E-28 7.59976483816E-28 8.19166606925E-28 8.82966702510E-28 9.51735814363E-28 1.02586095010E-27 1.10575925908E-27 1.19188038002E-27 1.28470897132E-27 1.38476743864E-27 1.49261887471E-27 1.60887022830E-27 1.73417571984E-27 1.86924052319E-27 2.01482473405E-27 2.17174764755E-27 2.34089236891E-27 2.52321078326E-27 2.71972891249E-27 2.93155268933E-27 3.15987418116E-27 3.40597829849E-27 3.67125002601E-27 3.95718221676E-27 4.26538399338E-27 4.59758980364E-27 4.95566918133E-27 5.34163726727E-27 5.75766614982E-27 6.20609708859E-27 6.68945369022E-27 7.21045611029E-27 7.77203636142E-27 8.37735481350E-27 9.02981797917E-27 9.73309768443E-27 1.04911517323E-26 1.13082461759E-26 1.21889793264E-26 1.31383076303E-26 1.41615735630E-26 1.52645356939E-26 1.64534010936E-26 1.77348602654E-26 1.91161247965E-26 2.06049679426E-26 2.22097683727E-26 2.39395573215E-26 2.58040694135E-26 2.78137974463E-26 2.99800514401E-26 3.23150222865E-26 3.48318503543E-26 3.75446994387E-26 4.04688364700E-26 4.36207174306E-26 4.70180799630E-26 5.06800431908E-26 5.46272153146E-26 5.88818095868E-26 6.34677693205E-26 6.84109026332E-26 7.37390276857E-26 7.94821292325E-26 8.56725273656E-26 9.23450593996E-26 9.95372759238E-26 1.07289652123E-25 1.15645815559E-25 1.24652791686E-25 1.34361268499E-25 1.44825881782E-25 1.56105522583E-25 1.68263668626E-25 1.81368741547E-25 1.95494491942E-25 2.10720414407E-25 2.27132194910E-25 2.44822192998E-25 2.63889961561E-25 2.84442807081E-25 3.06596393516E-25 3.30475393213E-25 3.56214188516E-25 3.83957628028E-25 4.13861841759E-25 4.46095119774E-25 4.80838859265E-25 5.18288585391E-25 5.58655051623E-25 6.02165425785E-25 6.49064568475E-25 6.99616411052E-25 7.54105440941E-25 8.12838302631E-25 8.76145523356E-25 9.44383373183E-25 1.01793586997E-24 1.09721694048E-24 1.18267274980E-24 1.27478421223E-24 1.37406969765E-24 1.48108794874E-24 1.59644122538E-24 1.72077869397E-24 1.85480008064E-24 1.99925960914E-24 2.15497024526E-24 2.32280827196E-24 2.50371822074E-24 2.69871818716E-24 2.90890556024E-24 3.13546319827E-24 3.37966608539E-24 3.64288850684E-24 3.92661178288E-24 4.23243260514E-24 4.56207202223E-24 4.91738512515E-24 5.30037148708E-24 5.71318641630E-24 6.15815308538E-24 6.63777560526E-24 7.15475311741E-24 7.71199498363E-24 8.31263715890E-24 8.96005983938E-24 9.65790648493E-24 1.04101043232E-23 1.12208864506E-23 1.20948156546E-23 1.30368100917E-23 1.40521709645E-23 1.51466123556E-23 1.63262933838E-23 1.75978528657E-23 1.89684466765E-23 2.04457880207E-23 2.20381908391E-23 2.37546165967E-23 2.56047247146E-23 2.75989269296E-23 2.97484458879E-23 3.20653783018E-23 3.45627630258E-23 3.72546544345E-23 4.01562015154E-23 4.32837331221E-23 4.66548498670E-23 5.02885231712E-23 5.42052020287E-23 5.84269280860E-23 6.29774596846E-23 6.78824055640E-23 7.31693689785E-23 7.88681030385E-23 8.50106781499E-23 9.16316624950E-23 9.87683165691E-23 1.06460802870E-22 1.14752411917E-22 1.23689805874E-22 1.33323281148E-22 1.43707051441E-22 1.54899552839E-22 1.66963772675E-22 1.79967603997E-22 1.93984227644E-22 2.09092524082E-22 2.25377517315E-22 2.42930853371E-22 2.61851316046E-22 2.82245382832E-22 3.04227824128E-22 3.27922349126E-22 3.53462302004E-22 3.80991412337E-22 4.10664603956E-22 4.42648866799E-22 4.77124196677E-22 5.14284608218E-22 5.54339226712E-22 5.97513464995E-22 6.44050291990E-22 6.94211600043E-22 7.48279678764E-22 8.06558803646E-22 8.69376948418E-22 9.37087630763E-22 1.01007190178E-21 1.08874049042E-21 1.17353611490E-21 1.26493597414E-21 1.36345443333E-21 1.46964591852E-21 1.58410803678E-21 1.70748493928E-21 1.84047094635E-21 1.98381445486E-21 2.13832214993E-21 2.30486354466E-21 2.48437587344E-21 2.67786936632E-21 2.88643293429E-21 3.11124029720E-21 3.35355658908E-21 3.61474547783E-21 3.89627683943E-21 4.19973502991E-21 4.52682780150E-21 4.87939591321E-21 5.25942349001E-21 5.66904918870E-21 6.11057823355E-21 6.58649538920E-21 7.09947894405E-21 7.65241578266E-21 8.24841763211E-21 8.89083857364E-21 9.58329391820E-21 1.03296805521E-20 1.11341988673E-20 1.20013763995E-20 1.29360933078E-20 1.39436098381E-20 1.50295959260E-20 1.62001631050E-20 1.74618989005E-20 1.88219039009E-20 2.02878317184E-20 2.18679320596E-20 2.35710971525E-20 2.54069117887E-20 2.73857072626E-20 2.95186195126E-20 3.18176517899E-20 3.42957422083E-20 3.69668365553E-20 3.98459667740E-20 4.29493355570E-20 4.62944075294E-20 4.99000075332E-20 5.37864265669E-20 5.79755359752E-20 6.24909105335E-20 6.73579611175E-20 7.26040777068E-20 7.82587835250E-20 8.43539011860E-20 9.09237317799E-20 9.80052479066E-20 1.05638301744E-19 1.13865849322E-19 1.22734192262E-19 1.32293238345E-19 1.42596782379E-19 1.53702808927E-19 1.65673818631E-19 1.78577179940E-19 1.92485508233E-19 2.07477074472E-19 2.23636245684E-19 2.41053959745E-19 2.59828237146E-19 2.80064732615E-19 3.01877329704E-19 3.25388781679E-19 3.50731402336E-19 3.78047810611E-19 4.07491733183E-19 4.39228869596E-19 4.73437824750E-19 5.10311114025E-19 5.50056246684E-19 5.92896893660E-19 6.39074146289E-19 6.88847873083E-19 7.42498182175E-19 8.00326997660E-19 8.62659758710E-19 9.29847251024E-19 1.00226758092E-18 1.08032830317E-18 1.16446871458E-18 1.25516232615E-18 1.35291952787E-18 1.45829046094E-18 1.57186811383E-18 1.69429165931E-18 1.82625005154E-18 1.96848590321E-18 2.12179966470E-18 2.28705412868E-18 2.46517928563E-18 2.65717755740E-18 2.86412943854E-18 3.08719957684E-18 3.32764332756E-18 3.58681381809E-18 3.86616956281E-18 4.16728267105E-18 4.49184769436E-18 4.84169116271E-18 5.21878186360E-18 5.62524192155E-18 6.06335874062E-18 6.53559787706E-18 7.04461691448E-18 7.59328041969E-18 8.18467606339E-18 8.82213199634E-18 9.50923557893E-18 1.02498535694E-17 1.10481538846E-17 1.19086290550E-17 1.28361215072E-17 1.38358508154E-17 1.49134430745E-17 1.60749625620E-17 1.73269458651E-17 1.86764386662E-17 2.01310353932E-17 2.16989219576E-17 2.33889218219E-17 2.52105456542E-17 2.71740448508E-17 2.92904692263E-17 3.15717291981E-17 3.40306628132E-17 3.66811079953E-17 3.95379804191E-17 4.26173574499E-17 4.59365686199E-17 4.95142931522E-17 5.33706650792E-17 5.75273865491E-17 6.20078499564E-17 6.68372695844E-17 7.20428235010E-17 7.76538065048E-17 8.37017949848E-17 9.02208246183E-17 9.72475819093E-17 1.04821610645E-16 1.12985534431E-16 1.21785296559E-16 1.31270418555E-16 1.41494278866E-16 1.52514413251E-16 1.64392838565E-16 1.77196401767E-16 1.90997156099E-16 2.05872766577E-16 2.21906947051E-16 2.39189931308E-16 2.57818980871E-16 2.77898932344E-16 2.99542787377E-16 3.22872348600E-16 3.48018905061E-16 3.75123971069E-16 4.04340082568E-16 4.35831655537E-16 4.69775911249E-16 5.06363873590E-16 5.45801444047E-16 5.88310560431E-16 6.34130445828E-16 6.83518954841E-16 7.36754024664E-16 7.94135239183E-16 8.55985514884E-16 9.22652918069E-16 9.94512623601E-16 1.07196902620E-15 1.15545801618E-15 1.24544943240E-15 1.34244970631E-15 1.44700471186E-15 1.55970283739E-15 1.68117829682E-15 1.81211469862E-15 1.95324889283E-15 2.10537511762E-15 2.26934946891E-15 2.44609471792E-15 2.63660550411E-15 2.84195393240E-15 3.06329560640E-15 3.30187613153E-15 3.55903812452E-15 3.83622876895E-15 4.13500795913E-15 4.45705707830E-15 4.80418846046E-15 5.17835558910E-15 5.58166409025E-15 6.01638358167E-15 6.48496044486E-15 6.99003159180E-15 7.53443930387E-15 8.12124722635E-15 8.75375760873E-15 9.43552988764E-15 1.01704007170E-14 1.09625055582E-14 1.18163019518E-14 1.27365946015E-14 1.37285624116E-14 1.47977876307E-14 1.59502872642E-14 1.71925469343E-14 1.85315573758E-14 1.99748537756E-14 2.15305581747E-14 2.32074251733E-14 2.50148911950E-14 2.69631275877E-14 2.90630978603E-14 3.13266193769E-14 3.37664298550E-14 3.63962590437E-14 3.92309059833E-14 4.22863222821E-14 4.55797018789E-14 4.91295777955E-14 5.29559264248E-14 5.70802799406E-14 6.15258474614E-14 6.63176456504E-14 7.14826394865E-14 7.70498939981E-14 8.30507378138E-14 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