Atom = Rh Z = 45 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 28 1 1 0 2.0000000E+00 -1.6425821E+03 2 2 0 2.0000000E+00 -2.3392783E+02 3 3 0 2.0000000E+00 -4.1837947E+01 6 2 1 6.0000000E+00 -2.1702804E+02 7 3 1 6.0000000E+00 -3.5137453E+01 10 3 2 1.0000000E+01 -2.2742934E+01 valence states (zvale) = 17 4 4 0 2.0000000E+00 -5.9319840E+00 5 5 0 2.0000000E+00 -3.8629643E-01 8 4 1 6.0000000E+00 -3.8841929E+00 9 5 1 0.0000000E+00 -1.1231669E-01 11 4 2 7.0000000E+00 -6.9902309E-01 evale = -453.251645901049 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 -5.9319840E+00 -1.3509797E+00 2.0000000E+00 2 5 0 -3.8629643E-01 -3.9283913E+00 2.0000000E+00 3 4 1 -3.8841929E+00 1.1159410E+00 6.0000000E+00 4 5 1 -1.1231669E-01 1.2780198E+00 0.0000000E+00 5 4 2 -6.9902309E-01 1.3984782E+00 7.0000000E+00 evale from matrix elements -4.53253378307034900E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -5.9319760E+00 2 5 0 2.0000000E+00 -3.8624882E-01 3 4 1 6.0000000E+00 -3.8841694E+00 4 5 1 0.0000000E+00 -1.1227002E-01 5 4 2 7.0000000E+00 -6.9899429E-01 evale from matrix elements -4.53253378308795100E+02