Atom = Na Z = 11 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 5.4108909E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -7.5439562E+01 valence states (zvale) = 9.00000000000000 2 2 0 2.0000000E+00 -4.1261928E+00 3 3 0 1.0000000E+00 -2.0694547E-01 4 2 1 6.0000000E+00 -2.1206918E+00 evale = -107.548132627288 selfenergy contribution = 9.44789672566596 paw parameters: lmax = 1 rc = 1.80456999896897 irc = 1364 Vloc: Norm-conserving Troullier-Martins form; l= 2;e= 0.0000E+00 Projector method: Vanderbilt (polynomial pseudization) Sinc^2 compensation charge shape zeroed at rc Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -4.1261928E+00 8.3723485E-01 2.0000000E+00 2 3 0 -2.0694547E-01 -7.1181456E+01 1.0000000E+00 3 2 1 -2.1206918E+00 4.8697767E+00 6.0000000E+00 4 999 1 2.0000000E+00 -6.7662431E+00 0.0000000E+00 evale from matrix elements -1.07548132694605000E+02