Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: Pd 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 T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -58.81836671700 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1493 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 1.98235209903E-05 2.00227506885E-05 2.02239826784E-05 2.04272370834E-05 2.06325342291E-05 2.08398946455E-05 2.10493390687E-05 2.12608884434E-05 2.14745639246E-05 2.16903868801E-05 2.19083788924E-05 2.21285617608E-05 2.23509575038E-05 2.25755883612E-05 2.28024767963E-05 2.30316454980E-05 2.32631173835E-05 2.34969156001E-05 2.37330635278E-05 2.39715847817E-05 2.42125032140E-05 2.44558429168E-05 2.47016282243E-05 2.49498837152E-05 2.52006342153E-05 2.54539047998E-05 2.57097207960E-05 2.59681077857E-05 2.62290916078E-05 2.64926983609E-05 2.67589544059E-05 2.70278863687E-05 2.72995211427E-05 2.75738858915E-05 2.78510080518E-05 2.81309153362E-05 2.84136357356E-05 2.86991975222E-05 2.89876292525E-05 2.92789597698E-05 2.95732182076E-05 2.98704339918E-05 3.01706368443E-05 3.04738567856E-05 3.07801241380E-05 3.10894695284E-05 3.14019238918E-05 3.17175184736E-05 3.20362848338E-05 3.23582548491E-05 3.26834607169E-05 3.30119349580E-05 3.33437104201E-05 3.36788202810E-05 3.40172980520E-05 3.43591775812E-05 3.47044930568E-05 3.50532790106E-05 3.54055703215E-05 3.57614022189E-05 3.61208102864E-05 3.64838304650E-05 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2.65104791335E-02 2.73145319676E-02 2.81429029354E-02 2.89963220671E-02 2.98755456687E-02 3.07813481446E-02 3.17145293987E-02 3.26759129134E-02 3.36663460525E-02 3.46867024747E-02 3.57378800498E-02 3.68208058710E-02 3.79364319470E-02 3.90857408213E-02 4.02697428352E-02 4.14894790672E-02 4.27460206648E-02 4.40404715599E-02 4.53739682741E-02 4.67476796090E-02 4.81628113122E-02 4.96206025772E-02 5.11223306395E-02 5.26693102954E-02 5.42628946054E-02 5.59044770890E-02 5.75954922297E-02 5.93374169511E-02 6.11317713989E-02 6.29801204090E-02 6.48840759365E-02 6.68452954370E-02 6.88654867938E-02 7.09464071600E-02 7.30898650665E-02 7.52977232509E-02 7.75718972734E-02 7.99143601287E-02 8.23271416282E-02 8.48123320218E-02 8.73720806764E-02 9.00086016495E-02 9.27241722202E-02 9.55211363919E-02 9.84019060744E-02 1.01368963836E-01 1.04424863435E-01 1.07572233228E-01 1.10813777547E-01 1.14152279030E-01 1.17590600376E-01 1.21131687265E-01 1.24778570074E-01 1.28534366607E-01 1.32402284071E-01 1.36385621962E-01 1.40487774357E-01 1.44712232510E-01 1.49062587761E-01 1.53542533649E-01 1.58155869364E-01 1.62906502322E-01 1.67798450739E-01 1.72835847536E-01 1.78022941999E-01 1.83364104620E-01 1.88863828803E-01 1.94526734634E-01 2.00357572940E-01 2.06361227720E-01 2.12542719830E-01 2.18907211415E-01 2.25460008223E-01 2.32206564743E-01 2.39152487071E-01 2.46303536955E-01 2.53665636182E-01 2.61244870509E-01 2.69047493430E-01 2.77079931225E-01 2.85348786147E-01 2.93860842158E-01 3.02623068580E-01 3.11642624672E-01 3.20926865112E-01 3.30483343326E-01 3.40319818370E-01 3.50444257629E-01 3.60864843876E-01 3.71589978819E-01 3.82628289513E-01 3.93988632678E-01 4.05680100731E-01 4.17712027156E-01 4.30093991720E-01 4.42835826360E-01 4.55947620949E-01 4.69439728885E-01 4.83322773250E-01 4.97607651907E-01 5.12305545005E-01 5.27427919411E-01 5.42986536017E-01 5.58993455245E-01 5.75461043597E-01 5.92401980041E-01 6.09829261768E-01 6.27756211497E-01 6.46196482803E-01 6.65164067627E-01 6.84673301582E-01 7.04738871585E-01 7.25375821356E-01 7.46599558418E-01 7.68425860343E-01 7.90870881136E-01 8.13951157570E-01 8.37683615988E-01 8.62085577574E-01 8.87174765553E-01 9.12969310690E-01 9.39487757369E-01 9.66749069722E-01 9.94772636898E-01 1.02357827898E+00 1.05318625222E+00 1.08361725419E+00 1.11489242900E+00 1.14703337132E+00 1.18006213197E+00 1.21400122068E+00 1.24887361096E+00 1.28470274325E+00 1.32151252747E+00 1.35932734651E+00 1.39817205784E+00 1.43807199531E+00 1.47905297036E+00 1.52114127253E+00 1.56436366938E+00 1.60874740617E+00 1.65432020333E+00 1.70111025600E+00 1.74914622923E+00 1.79845725566E+00 1.84907292918E+00 1.90102330052E+00 1.95433886947E+00 2.00905057739E+00 2.06518979739E+00 2.12278832476E+00 2.18187836439E+00 2.24249251797E+00 2.30466376913E+00 2.36842546659E+00 2.43381130744E+00 2.50085531534E+00 2.56959182069E+00 2.64005543574E+00 2.71228102913E+00 2.78630369803E+00 2.86215873716E+00 2.93988160658E+00 3.01950789619E+00 3.10107328723E+00 3.18461351175E+00 3.27016430817E+00 3.35776137518E+00 3.44744031983E+00 3.53923660566E+00 3.63318549286E+00 3.72932198051E+00 3.82768073771E+00 3.92829603775E+00 4.03120168218E+00 4.13643092491E+00 4.24401638830E+00 4.35398997665E+00 4.46638278349E+00 4.58122499380E+00 4.69854578217E+00 4.81837320246E+00 4.94073407509E+00 5.06565386532E+00 5.19315655791E+00 5.32326452254E+00 5.45599837562E+00 5.59137683226E+00 5.72941655438E+00 5.87013198759E+00 6.01353519566E+00 6.15963568236E+00 6.30844020826E+00 6.45995259990E+00 6.61417354863E+00 6.77110040337E+00 6.93072695347E+00 7.09304320284E+00 7.25803513769E+00 7.42568448101E+00 7.59596844388E+00 7.76885946349E+00 7.94432493178E+00 8.12232692107E+00 8.30282189260E+00 8.48576040309E+00 8.67108679825E+00 8.85873890056E+00 9.04864768667E+00 9.24073695806E+00 9.43492300388E+00 9.63111425478E+00 9.82921093310E+00 1.00291046932E+01 1.02306782588E+01 1.04338050537E+01 1.06383488281E+01 1.08441632837E+01 1.10510916928E+01 1.12589665195E+01 1.14676090395E+01 1.16768289610E+01 1.18864240470E+01 1.20961797468E+01 1.23058688278E+01 1.25152510179E+01 1.27240726606E+01 1.29320663781E+01 1.31389507516E+01 1.33444300204E+01 1.35481937992E+01 1.37499168195E+01 1.39492586982E+01 1.41458637373E+01 1.43393607550E+01 1.45293629560E+01 1.47154678463E+01 1.48972571881E+01 1.50742970127E+01 1.52461376836E+01 1.54123140239E+01 1.55723455093E+01 1.57257365295E+01 1.58719767315E+01 1.60105414438E+01 1.61408921876E+01 1.62624772882E+01 1.63747325830E+01 1.64770822411E+01 1.65689396958E+01 1.66497086971E+01 1.67187844935E+01 1.67755551463E+01 1.68194029828E+01 1.68497061977E+01 1.68658406044E+01 1.68671815425E+01 1.68531059502E+01 1.68229945989E+01 1.67762345010E+01 1.67122214896E+01 1.66303629744E+01 1.65300808712E+01 1.64108147119E+01 1.62720249271E+01 1.61131963027E+01 1.59338416051E+01 1.57335053693E+01 1.55117678416E+01 1.52682490696E+01 1.50026131258E+01 1.47145724494E+01 1.44038922946E+01 1.40703952598E+01 1.37139658825E+01 1.33345552688E+01 1.29321857369E+01 1.25069554374E+01 1.20590429211E+01 1.15887116171E+01 1.10963141785E+01 1.05822966596E+01 1.00472024725E+01 9.49167607650E+00 8.91646635752E+00 8.32242963156E+00 7.71053222776E+00 7.08185259605E+00 6.43758287157E+00 5.77902985425E+00 5.10761533274E+00 4.42487570721E+00 3.73246084968E+00 3.03213215468E+00 2.32575973118E+00 1.61531868978E+00 9.02884489919E-01 1.90627311210E-01 -5.19194573636E-01 -1.22424244292E+00 -1.92210579476E+00 -2.61031204207E+00 -3.28633721641E+00 -3.94761766566E+00 -4.59156270607E+00 -5.21556818765E+00 -5.81703091693E+00 -6.39336386918E+00 -6.94201211391E+00 -7.46046937551E+00 -7.94629512228E+00 -8.39713210261E+00 -8.81072421335E+00 -9.18493460128E+00 -9.51776389975E+00 -9.80736849282E+00 -1.00520787233E+01 -1.02504169573E+01 -1.04011154379E+01 -1.05031338714E+01 -1.05556767084E+01 -1.05582100989E+01 -1.05104785233E+01 -1.04125211162E+01 -1.02646877225E+01 -1.00676547377E+01 -9.82244080540E+00 -9.53042244270E+00 -9.19334968371E+00 -8.81336181483E+00 -8.39300328563E+00 -7.93523984811E+00 -7.44347498199E+00 -6.92156662451E+00 -6.37384422641E+00 -5.80512612828E+00 -5.22073726726E+00 -4.62652724370E+00 -4.02888883480E+00 -3.43477715630E+00 -2.85172982903E+00 -2.28788877368E+00 -1.75202460048E+00 -1.25356504998E+00 -8.02629577135E-01 -4.10072907255E-01 -8.75421886458E-02 1.52454114146E-01 2.96390690469E-01 3.30140837211E-01 2.33458674250E-01 3.18423868508E-02 -3.31903084576E-03 1.82461468438E-04 -1.63638514681E-04 -1.26836257279E-04 -1.28138187936E-04 -1.25649341567E-04 -1.23541144022E-04 -1.21400331032E-04 -1.19269919007E-04 -1.17147365557E-04 4 Number of nonzero Dij 1 1 1.97584387303E-02 2 2 -2.89640016447E+00 2 3 2.93178753353E+00 3 3 -2.99424405778E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 1 i j (l(j)) -2.82815080006E-19 Q_int 0.00000000000E+00 5.38707020463E-37 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 5.95461357088E-37 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -6.98868125762E-37 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2.08503310477E-36 -2.12727743300E-36 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2.35098870164E-36 0.00000000000E+00 -2.44723230162E-36 -2.49572144359E-36 -2.54641463747E-36 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -2.75873830459E-36 -2.81383960228E-36 0.00000000000E+00 2.92918498546E-36 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 1.02561882109E-35 0.00000000000E+00 -1.06734887055E-35 0.00000000000E+00 0.00000000000E+00 1.13347042778E-35 -1.15639256762E-35 1.17960858105E-35 1.20370621524E-35 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 1.28269943562E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 1.47548050915E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -5.27091666909E-34 -5.37718135840E-34 5.48626723416E-34 0.00000000000E+00 -5.71008135855E-34 5.82669039816E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -6.56772203691E-34 6.70125819517E-34 -6.83479435342E-34 -6.97397288456E-34 0.00000000000E+00 0.00000000000E+00 -7.40467401470E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2.80839706344E-33 -2.86557310866E-33 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -3.37519222754E-32 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -3.80611905260E-32 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 4.37787950484E-32 -4.46575005855E-32 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -1.53255875325E-31 -1.56385511484E-31 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 -1.72804064260E-31 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