Atom = Sr Z = 38 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 28 1 1 0 2.0000000E+00 -1.1457448E+03 2 2 0 2.0000000E+00 -1.5298383E+02 3 3 0 2.0000000E+00 -2.3542793E+01 6 2 1 6.0000000E+00 -1.3949211E+02 7 3 1 6.0000000E+00 -1.8603349E+01 10 3 2 1.0000000E+01 -9.6266021E+00 valence states (zvale) = 10 4 4 0 2.0000000E+00 -2.9102745E+00 5 5 0 2.0000000E+00 -2.6372417E-01 8 4 1 6.0000000E+00 -1.6886660E+00 9 5 1 0.0000000E+00 -1.0088918E-01 evale = -249.286056372958 paw parameters: lmax = 2 rc = 4.01000000000000 irc = 1604 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 -2.9102745E+00 1.6501524E+00 2.0000000E+00 2 5 0 -2.6372417E-01 2.6987566E-01 2.0000000E+00 3 4 1 -1.6886660E+00 2.0427988E+00 6.0000000E+00 4 5 1 -1.0088918E-01 2.1960071E+00 0.0000000E+00 evale from matrix elements -2.49286438640094500E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -2.9102715E+00 2 5 0 2.0000000E+00 -2.6371060E-01 3 4 1 6.0000000E+00 -1.6886590E+00 4 5 1 0.0000000E+00 -1.0087315E-01 evale from matrix elements -2.49286438640635000E+02