Atom = Li Z = 3 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 1.7850588E-03 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 0.000000000000000E+000 valence states (zvale) = 3.00000000000000 1 1 0 2.0000000E+00 -3.7564315E+00 2 2 0 1.0000000E+00 -2.1120016E-01 3 2 1 0.0000000E+00 -8.2802970E-02 evale = -14.6692193493037 selfenergy contribution = 3.45730172407776 paw parameters: lmax = 1 rc = 1.61126257268873 irc = 1272 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 1 0 -3.7564315E+00 -2.4629211E+01 2.0000000E+00 2 2 0 -2.1120016E-01 2.1161324E+03 1.0000000E+00 3 2 1 -8.2802970E-02 -7.0953401E+03 0.0000000E+00 4 999 1 2.0000000E+00 -8.2799208E+01 0.0000000E+00 evale from matrix elements -1.46692193521333198E+01