Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: Pd LDA 4d9 5s1 RRKJ3 US 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5P 2 1 0.00 2.40000000000 2.40000000000 0.00000000000 4D 3 2 9.00 1.80000000000 2.40000000000 0.00000000000 4D 3 2 0.00 1.80000000000 2.40000000000 0.00000000000 5S 1 0 1.00 2.40000000000 2.40000000000 0.00000000000 0 Version Number Pd Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -57.44280373600 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1293 Number of points in mesh 2 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4D 2 9.00 5S 0 1.00 1.46477108676E-04 1.47949228092E-04 1.49436142554E-04 1.50938000755E-04 1.52454952882E-04 1.53987150632E-04 1.55534747224E-04 1.57097897421E-04 1.58676757539E-04 1.60271485465E-04 1.61882240672E-04 1.63509184239E-04 1.65152478860E-04 1.66812288867E-04 1.68488780242E-04 1.70182120635E-04 1.71892479382E-04 1.73620027521E-04 1.75364937807E-04 1.77127384732E-04 1.78907544544E-04 1.80705595259E-04 1.82521716685E-04 1.84356090434E-04 1.86208899946E-04 1.88080330503E-04 1.89970569249E-04 1.91879805211E-04 1.93808229314E-04 1.95756034401E-04 1.97723415254E-04 1.99710568614E-04 2.01717693197E-04 2.03744989718E-04 2.05792660907E-04 2.07860911534E-04 2.09949948425E-04 2.12059980486E-04 2.14191218721E-04 2.16343876258E-04 2.18518168362E-04 2.20714312465E-04 2.22932528183E-04 2.25173037339E-04 2.27436063988E-04 2.29721834432E-04 2.32030577250E-04 2.34362523321E-04 2.36717905838E-04 2.39096960344E-04 2.41499924744E-04 2.43927039339E-04 2.46378546841E-04 2.48854692402E-04 2.51355723641E-04 2.53881890661E-04 2.56433446082E-04 2.59010645061E-04 2.61613745320E-04 2.64243007172E-04 2.66898693545E-04 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2.47397924475E-04 2.54930937280E-04 2.62693298377E-04 2.70691977721E-04 2.78934212274E-04 2.87427125451E-04 2.96180918400E-04 3.05178777553E-04 3.14669213157E-04 3.22316485616E-04 3.36717144556E-04 3.42881302911E-04 3.54726759433E-04 3.64126597066E-04 3.78431191272E-04 3.87065983160E-04 3.99077613853E-04 4.14195999215E-04 4.22248329621E-04 4.39253095555E-04 4.49327777053E-04 4.66693923719E-04 4.74755030047E-04 4.93590127788E-04 5.12128472445E-04 5.18677082933E-04 5.45717828065E-04 5.49336923672E-04 5.78516768333E-04 5.87725840476E-04 6.06143059562E-04 6.29920317954E-04 6.44299900969E-04 6.70979556378E-04 6.78615915081E-04 7.09276655448E-04 7.30191448744E-04 7.47628982367E-04 7.76404646076E-04 7.92867145630E-04 8.25721248976E-04 8.42876577505E-04 8.73128521187E-04 8.99676568297E-04 9.22485914783E-04 9.56583865657E-04 9.82252659566E-04 1.01195791387E-03 1.04429762167E-03 1.07618510266E-03 1.10860667510E-03 1.14023073997E-03 1.17813173333E-03 1.21274826054E-03 1.24871970304E-03 1.28710192875E-03 1.32737788922E-03 1.36756422803E-03 1.40649566140E-03 1.45257295940E-03 1.50038997366E-03 1.53507589466E-03 1.59497640365E-03 1.62863111333E-03 1.68846461353E-03 1.74062743275E-03 1.78834889001E-03 1.84544322050E-03 1.90146902581E-03 1.95939083090E-03 2.01641403076E-03 2.08186599486E-03 2.14374069034E-03 2.20730755916E-03 2.27691937722E-03 2.34587486967E-03 2.41320223356E-03 2.49322546992E-03 2.56713159945E-03 2.63759401964E-03 2.72780546004E-03 2.80571027513E-03 2.89828074346E-03 2.97337289257E-03 3.07437196126E-03 3.16727556675E-03 3.26033383374E-03 3.35318784569E-03 3.47187465868E-03 3.56204609169E-03 3.67663767838E-03 3.78868826149E-03 3.90531496068E-03 4.01906379066E-03 4.14501666559E-03 4.27374451496E-03 4.39806516992E-03 4.53480901170E-03 4.67009397035E-03 4.81735618827E-03 4.95888261145E-03 5.11223956596E-03 5.26767404481E-03 5.42502334506E-03 5.59267740479E-03 5.76463715288E-03 5.93575989007E-03 6.11932463044E-03 6.30344270661E-03 6.49557971718E-03 6.69377037195E-03 6.89695643670E-03 7.10566404135E-03 7.32439183056E-03 7.54393768451E-03 7.77524210499E-03 8.01065072515E-03 8.25519053675E-03 8.50499845837E-03 8.76345438332E-03 9.03013797412E-03 9.30562322132E-03 9.58676406063E-03 9.88058396808E-03 1.01775732068E-02 1.04886518297E-02 1.08084825017E-02 1.11346485013E-02 1.14741762491E-02 1.18233767651E-02 1.21801851229E-02 1.25532940471E-02 1.29318542493E-02 1.33275149721E-02 1.37302582612E-02 1.41482534561E-02 1.45769220790E-02 1.50208404602E-02 1.54762434280E-02 1.59468370967E-02 1.64306394081E-02 1.69294624056E-02 1.74441150755E-02 1.79727258643E-02 1.85194232933E-02 1.90807950606E-02 1.96600234441E-02 2.02571708583E-02 2.08722312519E-02 2.15042451237E-02 2.21586559478E-02 2.28294326864E-02 2.35237333530E-02 2.42357963873E-02 2.49720035869E-02 2.57293469147E-02 2.65093792602E-02 2.73143519014E-02 2.81417181452E-02 2.89956813780E-02 2.98741845979E-02 3.07806758605E-02 3.17141901272E-02 3.26742043335E-02 3.36658093635E-02 3.46858566863E-02 3.57364702788E-02 3.68197460585E-02 3.79357278682E-02 3.90841048651E-02 4.02689877078E-02 4.14878909512E-02 4.27450230240E-02 4.40391503242E-02 4.53727608302E-02 4.67462225604E-02 4.81613186289E-02 4.96193930474E-02 5.11207202711E-02 5.26679742106E-02 5.42609238159E-02 5.59030763836E-02 5.75940641481E-02 5.93352183317E-02 6.11304640024E-02 6.29780266721E-02 6.48821927794E-02 6.68437075945E-02 6.88631218085E-02 7.09444540968E-02 7.30877157632E-02 7.52957432281E-02 7.75694124551E-02 7.99120870981E-02 8.23248960260E-02 8.48097074477E-02 8.73696372947E-02 9.00060879969E-02 9.27213965186E-02 9.55184247928E-02 9.83988229928E-02 1.01366348644E-01 1.04421553690E-01 1.07569381758E-01 1.10810339565E-01 1.14149145908E-01 1.17587127105E-01 1.21128176867E-01 1.24774969490E-01 1.28530619069E-01 1.32398419547E-01 1.36381698169E-01 1.40483728009E-01 1.44707949912E-01 1.49058398213E-01 1.53538003514E-01 1.58151255931E-01 1.62901795622E-01 1.67793608428E-01 1.72830837988E-01 1.78017755802E-01 1.83358743132E-01 1.88858449081E-01 1.94520988638E-01 2.00351791648E-01 2.06355204195E-01 2.12536596012E-01 2.18900819653E-01 2.25453453744E-01 2.32199838943E-01 2.39145547711E-01 2.46296311544E-01 2.53658328825E-01 2.61237213512E-01 2.69039745893E-01 2.77071819950E-01 2.85340485639E-01 2.93852288447E-01 3.02614260337E-01 3.11633542381E-01 3.20917557551E-01 3.30473688141E-01 3.40309893740E-01 3.50434054107E-01 3.60854309074E-01 3.71579170033E-01 3.82617121863E-01 3.93977143755E-01 4.05668266922E-01 4.17699819765E-01 4.30081447033E-01 4.42822892484E-01 4.55934302930E-01 4.69426024398E-01 4.83308619674E-01 4.97593134184E-01 5.12290537319E-01 5.27412517273E-01 5.42970636512E-01 5.58977093038E-01 5.75444173259E-01 5.92384665779E-01 6.09811348854E-01 6.27737841885E-01 6.46177508763E-01 6.65144573913E-01 6.84653198849E-01 7.04718185110E-01 7.25354519298E-01 7.46577615929E-01 7.68403274055E-01 7.90847618756E-01 8.13927209859E-01 8.37658961336E-01 8.62060190057E-01 8.87148622666E-01 9.12942405413E-01 9.39460032934E-01 9.66720563988E-01 9.94743250006E-01 1.02354804798E+00 1.05315512520E+00 1.08358520225E+00 1.11485943605E+00 1.14699941303E+00 1.18002715966E+00 1.21396523624E+00 1.24883655937E+00 1.28466460554E+00 1.32147326941E+00 1.35928693505E+00 1.39813046130E+00 1.43802918512E+00 1.47900890350E+00 1.52109590978E+00 1.56431699466E+00 1.60869935085E+00 1.65427076296E+00 1.70105936289E+00 1.74909384324E+00 1.79840335992E+00 1.84901745969E+00 1.90096621418E+00 1.95428012607E+00 2.00899013402E+00 2.06512758902E+00 2.12272432083E+00 2.18181250546E+00 2.24242475537E+00 2.30459404081E+00 2.36835372885E+00 2.43373750067E+00 2.50077937448E+00 2.56951369904E+00 2.63997505766E+00 2.71219834883E+00 2.78621863497E+00 2.86207124087E+00 2.93979159329E+00 3.01941531187E+00 3.10097805015E+00 3.18451555634E+00 3.27006355233E+00 3.35765774823E+00 3.44733374129E+00 3.53912699421E+00 3.63307276479E+00 3.72920605167E+00 3.82756152189E+00 3.92817344350E+00 4.03107562287E+00 4.13630130034E+00 4.24388310664E+00 4.35385293810E+00 4.46624188566E+00 4.58108013503E+00 4.69839685555E+00 4.81822010143E+00 4.94057668322E+00 5.06549207176E+00 5.19299024777E+00 5.32309357134E+00 5.45582266508E+00 5.59119623473E+00 5.72923094208E+00 5.86994122862E+00 6.01333915465E+00 6.15943422406E+00 6.30823318918E+00 6.45973987693E+00 6.61395497406E+00 6.77087582807E+00 6.93049622069E+00 7.09280615513E+00 7.25779161706E+00 7.42543431896E+00 7.59571147558E+00 7.76859551436E+00 7.94405382920E+00 8.12204848447E+00 8.30253593895E+00 8.48546674764E+00 8.67078525034E+00 8.85842926650E+00 9.04832976971E+00 9.24041055642E+00 9.43458791446E+00 9.63077026810E+00 9.82885783794E+00 1.00287422750E+01 1.02303062980E+01 1.04334233296E+01 1.06379571152E+01 1.08437613531E+01 1.10506793145E+01 1.12585434597E+01 1.14671750607E+01 1.16763838248E+01 1.18859675122E+01 1.20957115709E+01 1.23053887659E+01 1.25147588245E+01 1.27235680889E+01 1.29315491807E+01 1.31384206819E+01 1.33438868313E+01 1.35476372456E+01 1.37493466569E+01 1.39486746849E+01 1.41452656349E+01 1.43387483282E+01 1.45287359748E+01 1.47148260856E+01 1.48966004298E+01 1.50736250459E+01 1.52454503065E+01 1.54116110450E+01 1.55716267477E+01 1.57250018170E+01 1.58712259156E+01 1.60097743858E+01 1.61401087683E+01 1.62616774072E+01 1.63739161611E+01 1.64762492233E+01 1.65680900528E+01 1.66488424273E+01 1.67179016263E+01 1.67746557438E+01 1.68184871432E+01 1.68487740588E+01 1.68648923442E+01 1.68662173846E+01 1.68521261655E+01 1.68219995098E+01 1.67752244842E+01 1.67111969802E+01 1.66293244682E+01 1.65290289294E+01 1.64097499646E+01 1.62709480763E+01 1.61121081270E+01 1.59327429615E+01 1.57323971989E+01 1.55106511712E+01 1.52671250169E+01 1.50014829004E+01 1.47134373577E+01 1.44027537413E+01 1.40692547501E+01 1.37128250256E+01 1.33334157777E+01 1.29310494309E+01 1.25058242419E+01 1.20579188676E+01 1.15875968425E+01 1.10952109242E+01 1.05812072683E+01 1.00461293844E+01 9.49062182746E+00 8.91543357122E+00 8.32142101332E+00 7.70955055886E+00 7.08090072174E+00 6.43666369382E+00 5.77814631748E+00 5.10677041242E+00 4.42407239323E+00 3.73170213259E+00 3.03142100611E+00 2.32509908526E+00 1.61471142286E+00 9.02333397827E-01 1.90135085800E-01 -5.19625368648E-01 -1.22460939848E+00 -1.92240668305E+00 -2.61054484407E+00 -3.28650015048E+00 -3.94770921546E+00 -4.59158165061E+00 -5.21551362792E+00 -5.81690230518E+00 -6.39316103399E+00 -6.94173528894E+00 -7.46011921835E+00 -7.94587274067E+00 -8.39663906944E+00 -8.81016258340E+00 -9.18430692390E+00 -9.51707322442E+00 -9.80661837300E+00 -1.00512732144E+01 -1.02495606071E+01 -1.04002132747E+01 -1.05021913815E+01 -1.05546998102E+01 -1.05572051080E+01 -1.05094521115E+01 -1.04114802628E+01 -1.02636396577E+01 -1.00666068803E+01 -9.82140069074E+00 -9.52939764661E+00 -9.19234773714E+00 -8.81239011498E+00 -8.39206899851E+00 -7.93434980902E+00 -7.44263558918E+00 -6.92078373208E+00 -6.37312303157E+00 -5.80447106026E+00 -5.22015187410E+00 -4.62601407974E+00 -4.02844935300E+00 -3.43441160051E+00 -2.85143713565E+00 -2.28766647859E+00 -1.75186875654E+00 -1.25347015580E+00 -8.02588522429E-01 -4.10076933721E-01 -8.75808749019E-02 1.52392842493E-01 2.96320528259E-01 3.30076948937E-01 2.33418312422E-01 3.18375543447E-02 -3.31852500268E-03 1.82435714759E-04 -1.63611808995E-04 -1.26815200111E-04 -1.28116971684E-04 -1.25628580826E-04 -1.23520701725E-04 -1.21380313313E-04 -1.19250241078E-04 -1.17128030841E-04 4 Number of nonzero Dij 1 1 1.97528524966E-02 2 2 -2.89686473286E+00 2 3 2.93231947200E+00 3 3 -2.99485209700E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 1 i j (l(j)) 7.13751223752E-19 Q_int 3.16461877466E-34 -1.16599860197E-34 3.46479146955E-34 -2.32244108977E-34 2.42816422337E-34 2.31102938818E-34 3.61005318833E-34 -3.29018619839E-34 -2.16269196124E-34 3.13060484228E-34 4.82068625162E-34 -4.50984056192E-35 4.22745441792E-35 -5.13153216067E-34 2.35421640125E-34 -5.39927299220E-36 -3.81800541199E-34 -2.68400421001E-34 -6.55619847556E-34 -3.27969872412E-33 9.70173100782E-35 -5.86749460353E-34 2.50525480906E-33 -2.79615736503E-33 -7.56064179708E-34 -3.64672465729E-33 -1.50459524579E-33 -7.37842849774E-34 -1.37070582420E-33 1.03168322527E-33 -8.05331478253E-34 -2.22127070510E-34 1.25303185668E-33 4.54785634131E-34 9.74247423408E-34 -4.04097455692E-34 9.25389298614E-34 -3.79181600268E-35 5.36790139140E-34 -1.21938085912E-33 1.59108975848E-34 1.46536616958E-34 -8.55032370633E-34 -2.42307169458E-33 -3.93342500681E-34 -7.81310378965E-34 1.99426513717E-33 -3.91852463007E-34 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