Atom = Br Z = 35 Perdew-Wang correlation Integration params -- n,rmax = 20000 5.0000000E+01 all-electron results core states (zcore) = 18 1 1 0 2.0000000E+00 -9.6036822E+02 2 2 0 2.0000000E+00 -1.2342019E+02 3 3 0 2.0000000E+00 -1.6817832E+01 5 2 1 6.0000000E+00 -1.1135611E+02 6 3 1 6.0000000E+00 -1.2597327E+01 valence states (zvale) = 17 4 4 0 2.0000000E+00 -1.4399700E+00 7 4 1 5.0000000E+00 -5.9058020E-01 8 3 2 1.0000000E+01 -5.0439296E+00 evale = -442.947993699338 paw parameters: lmax = 2 rc = 2.91000000000000 irc = 1164 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 4 0 -1.4399700E+00 -2.5280022E+00 2.0000000E+00 2 4 1 -5.9058020E-01 -1.2437405E+00 5.0000000E+00 3 3 2 -5.0439296E+00 1.5689503E+01 1.0000000E+01 evale from matrix elements -4.42949042936144400E+02 PAW results for new configuration 1 4 0 2.0000000E+00 -1.4399640E+00 2 4 1 5.0000000E+00 -5.9057008E-01 3 3 2 1.0000000E+01 -5.0439156E+00 evale from matrix elements -4.42949042935735300E+02