Atom = Pd Z = 46 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 28 1 1 0 2.0000000E+00 -1.7208768E+03 2 2 0 2.0000000E+00 -2.4683339E+02 3 3 0 2.0000000E+00 -4.4735023E+01 6 2 1 6.0000000E+00 -2.2943755E+02 7 3 1 6.0000000E+00 -3.7774977E+01 10 3 2 1.0000000E+01 -2.4880387E+01 valence states (zvale) = 18 4 4 0 2.0000000E+00 -6.3492862E+00 5 5 0 2.0000000E+00 -3.9433927E-01 8 4 1 6.0000000E+00 -4.1843370E+00 9 5 1 0.0000000E+00 -1.1015523E-01 11 4 2 8.0000000E+00 -7.7901529E-01 evale = -494.255937845953 paw parameters: lmax = 2 rc = 2.51000000000000 irc = 1004 Vloc form: Norm-conserving Troullier-Martins function; l = 3; e = 0.0000000E Number of basis functions 5 No. n l Energy Cp coeff Occ 1 4 0 -6.3492862E+00 -4.9275797E-01 2.0000000E+00 2 5 0 -3.9433927E-01 -3.3024004E+00 2.0000000E+00 3 4 1 -4.1843370E+00 1.9645102E+00 6.0000000E+00 4 5 1 -1.1015523E-01 2.0795380E+00 0.0000000E+00 5 4 2 -7.7901529E-01 2.0107611E+00 8.0000000E+00 evale from matrix elements -4.94258049075877400E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -6.3492796E+00 2 5 0 2.0000000E+00 -3.9428795E-01 3 4 1 6.0000000E+00 -4.1843120E+00 4 5 1 0.0000000E+00 -1.1010392E-01 5 4 2 8.0000000E+00 -7.7898457E-01 evale from matrix elements -4.94258049076332000E+02