Atom = S Z = 16 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 10 1 1 0 2.0000000E+00 -1.7557982E+02 2 2 0 2.0000000E+00 -1.5399517E+01 4 2 1 6.0000000E+00 -1.1502158E+01 valence states (zvale) = 6 3 3 0 2.0000000E+00 -1.2616663E+00 5 3 1 4.0000000E+00 -5.2325989E-01 evale = -63.2962668873000 paw parameters: lmax = 1 rc = 2.41000000000000 irc = 964 Vloc form: Norm-conserving Troullier-Martins function; l = 2; e = 0.0000000E Number of basis functions 2 No. n l Energy Cp coeff Occ 1 3 0 -1.2616663E+00 -6.5971781E+00 2.0000000E+00 2 3 1 -5.2325989E-01 -3.6847548E+00 4.0000000E+00 evale from matrix elements -6.32962732119396100E+01 PAW results for new configuration 1 3 0 2.0000000E+00 -1.2616661E+00 2 3 1 4.0000000E+00 -5.2325930E-01 evale from matrix elements -6.32962732112069000E+01