Atom = Mg Z = 12 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 2 1 1 0 2.0000000E+00 -9.1945959E+01 valence states (zvale) = 10 2 2 0 2.0000000E+00 -5.8069025E+00 3 3 0 2.0000000E+00 -3.5093734E-01 4 2 1 6.0000000E+00 -3.4373644E+00 5 3 1 0.0000000E+00 -1.0151872E-01 evale = -139.440333218622 paw parameters: lmax = 1 rc = 2.51000000000000 irc = 1004 Vloc form: Norm-conserving Troullier-Martins function; l = 2; e = 0.0000000E Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -5.8069025E+00 6.2794542E+00 2.0000000E+00 2 3 0 -3.5093734E-01 4.5377858E+00 2.0000000E+00 3 2 1 -3.4373644E+00 8.4789867E+00 6.0000000E+00 4 3 1 -1.0151872E-01 1.1073329E+01 0.0000000E+00 evale from matrix elements -1.39440338321419400E+02 PAW results for new configuration 1 2 0 2.0000000E+00 -5.8069039E+00 2 3 0 2.0000000E+00 -3.5093679E-01 3 2 1 6.0000000E+00 -3.4373654E+00 4 3 1 0.0000000E+00 -1.0151843E-01 evale from matrix elements -1.39440338321343000E+02