Atom = Rb Z = 37 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 28 1 1 0 2.0000000E+00 -1.0819181E+03 2 2 0 2.0000000E+00 -1.4258253E+02 3 3 0 2.0000000E+00 -2.1027337E+01 6 2 1 6.0000000E+00 -1.2956953E+02 7 3 1 6.0000000E+00 -1.6330447E+01 10 3 2 1.0000000E+01 -7.8306175E+00 valence states (zvale) = 9 4 4 0 2.0000000E+00 -2.2697573E+00 5 5 0 1.0000000E+00 -1.7087511E-01 8 4 1 6.0000000E+00 -1.1840556E+00 9 5 1 0.0000000E+00 -5.9883361E-02 evale = -229.644145919532 paw parameters: lmax = 2 rc = 4.21000000000000 irc = 1684 Vloc form: Norm-conserving Troullier-Martins function; l = 3; e = 0.0000000E Number of basis functions 4 No. n l Energy Cp coeff Occ 1 4 0 -2.2697573E+00 1.5283841E+00 2.0000000E+00 2 5 0 -1.7087511E-01 4.7559516E-01 1.0000000E+00 3 4 1 -1.1840556E+00 1.7781386E+00 6.0000000E+00 4 5 1 -5.9883361E-02 2.1168006E+00 0.0000000E+00 evale from matrix elements -2.29644453334947700E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -2.2697574E+00 2 5 0 1.0000000E+00 -1.7086355E-01 3 4 1 6.0000000E+00 -1.1840526E+00 4 5 1 0.0000000E+00 -5.9871181E-02 evale from matrix elements -2.29644453337294500E+02