Atom = I Z = 53 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 36 1 1 0 2.0000000E+00 -2.3236036E+03 2 2 0 2.0000000E+00 -3.5015078E+02 3 3 0 2.0000000E+00 -7.0487414E+01 4 4 0 2.0000000E+00 -1.2231597E+01 6 2 1 6.0000000E+00 -3.2921075E+02 7 3 1 6.0000000E+00 -6.1662892E+01 8 4 1 6.0000000E+00 -9.1450033E+00 10 3 2 1.0000000E+01 -4.5202083E+01 valence states (zvale) = 17 5 5 0 2.0000000E+00 -1.1926843E+00 9 5 1 5.0000000E+00 -5.3587378E-01 11 4 2 1.0000000E+01 -3.8762813E+00 evale = -531.257416282124 paw parameters: lmax = 2 rc = 3.36000000000000 irc = 1344 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 5 0 -1.1926843E+00 -5.4720645E+00 2.0000000E+00 2 5 1 -5.3587378E-01 -4.2963626E+00 5.0000000E+00 3 4 2 -3.8762813E+00 8.0421114E+00 1.0000000E+01 evale from matrix elements -5.31261288917301500E+02 PAW results for new configuration 1 5 0 2.0000000E+00 -1.1926524E+00 2 5 1 5.0000000E+00 -5.3582921E-01 3 4 2 1.0000000E+01 -3.8762237E+00 evale from matrix elements -5.31261288908169900E+02