Atom = Ag Z = 47 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 28 1 1 0 2.0000000E+00 -1.8010061E+03 2 2 0 2.0000000E+00 -2.6007959E+02 3 3 0 2.0000000E+00 -4.7708881E+01 6 2 1 6.0000000E+00 -2.4218544E+02 7 3 1 6.0000000E+00 -4.0487402E+01 10 3 2 1.0000000E+01 -2.7089493E+01 valence states (zvale) = 19 4 4 0 2.0000000E+00 -6.7690715E+00 5 5 0 2.0000000E+00 -4.0171981E-01 8 4 1 6.0000000E+00 -4.4862220E+00 9 5 1 0.0000000E+00 -1.0783661E-01 11 4 2 9.0000000E+00 -8.5961119E-01 evale = -538.745428615268 paw parameters: lmax = 2 rc = 2.61000000000000 irc = 1044 Vloc form: Norm-conserving Troullier-Martins function; l = 3; e = 0.0000000E Number of basis functions 5 No. n l Energy Cp coeff Occ 1 4 0 -6.7690715E+00 1.5467028E+00 2.0000000E+00 2 5 0 -4.0171981E-01 -1.7091575E+00 2.0000000E+00 3 4 1 -4.4862220E+00 3.7013173E+00 6.0000000E+00 4 5 1 -1.0783661E-01 3.4875917E+00 0.0000000E+00 5 4 2 -8.5961119E-01 3.0812946E+00 9.0000000E+00 evale from matrix elements -5.38747997004659900E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -6.7690675E+00 2 5 0 2.0000000E+00 -4.0166774E-01 3 4 1 6.0000000E+00 -4.4861964E+00 4 5 1 0.0000000E+00 -1.0778155E-01 5 4 2 9.0000000E+00 -8.5957943E-01 evale from matrix elements -5.38747997005226300E+02