Atom = Nb Z = 41 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 28 1 1 0 2.0000000E+00 -1.3477308E+03 2 2 0 2.0000000E+00 -1.8569510E+02 3 3 0 2.0000000E+00 -3.0995858E+01 6 2 1 6.0000000E+00 -1.7075658E+02 7 3 1 6.0000000E+00 -2.5314191E+01 10 3 2 1.0000000E+01 -1.4889326E+01 valence states (zvale) = 13 4 4 0 2.0000000E+00 -4.2652672E+00 5 5 0 2.0000000E+00 -3.4212445E-01 8 4 1 6.0000000E+00 -2.6830323E+00 9 5 1 0.0000000E+00 -1.1729254E-01 11 4 2 3.0000000E+00 -3.8194334E-01 evale = -320.659981305618 paw parameters: lmax = 2 rc = 3.11000000000000 irc = 1244 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 -4.2652672E+00 5.3141052E-01 2.0000000E+00 2 5 0 -3.4212445E-01 -1.3518019E+00 2.0000000E+00 3 4 1 -2.6830323E+00 1.7836989E+00 6.0000000E+00 4 5 1 -1.1729254E-01 1.9420091E+00 0.0000000E+00 5 4 2 -3.8194334E-01 1.1558976E+00 3.0000000E+00 evale from matrix elements -3.20660740499336100E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -4.2652593E+00 2 5 0 2.0000000E+00 -3.4209826E-01 3 4 1 6.0000000E+00 -2.6830171E+00 4 5 1 0.0000000E+00 -1.1726460E-01 5 4 2 3.0000000E+00 -3.8192550E-01 evale from matrix elements -3.20660740500229700E+02