Atom = Ar Z = 18 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 10 1 1 0 2.0000000E+00 -2.2760032E+02 2 2 0 2.0000000E+00 -2.1588029E+01 4 2 1 6.0000000E+00 -1.6886576E+01 valence states (zvale) = 8 3 3 0 2.0000000E+00 -1.7664982E+00 5 3 1 6.0000000E+00 -7.6444334E-01 evale = -91.8602500832257 paw parameters: lmax = 1 rc = 3.31000000000000 irc = 1324 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 -1.7664982E+00 -1.6746616E+00 2.0000000E+00 2 3 1 -7.6444334E-01 -3.8549838E-01 6.0000000E+00 evale from matrix elements -9.18602671958479900E+01 PAW results for new configuration 1 3 0 2.0000000E+00 -1.7664983E+00 2 3 1 6.0000000E+00 -7.6444309E-01 evale from matrix elements -9.18602671957300700E+01