Atom = Kr Z = 36 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 18 1 1 0 2.0000000E+00 -1.0199694E+03 2 2 0 2.0000000E+00 -1.3257211E+02 3 3 0 2.0000000E+00 -1.8630125E+01 5 2 1 6.0000000E+00 -1.2003491E+02 6 3 1 6.0000000E+00 -1.4173010E+01 valence states (zvale) = 18 4 4 0 2.0000000E+00 -1.6409500E+00 7 4 1 6.0000000E+00 -6.9254743E-01 8 3 2 1.0000000E+01 -6.1479470E+00 evale = -495.997259991198 paw parameters: lmax = 2 rc = 3.51000000000000 irc = 1404 Vloc form: Norm-conserving Troullier-Martins function; l = 3; e = 0.0000000E Number of basis functions 3 No. n l Energy Cp coeff Occ 1 4 0 -1.6409500E+00 2.8770989E-02 2.0000000E+00 2 4 1 -6.9254743E-01 6.9753821E-01 6.0000000E+00 3 3 2 -6.1479470E+00 1.6161177E+01 1.0000000E+01 evale from matrix elements -4.95998556824827400E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -1.6409490E+00 2 4 1 6.0000000E+00 -6.9254277E-01 3 3 2 1.0000000E+01 -6.1479388E+00 evale from matrix elements -4.95998556824945300E+02