Atom = Li Z = 3 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 1.7850588E-03 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 0.000000000000000 valence states (zvale) = 3.00000000000000 1 1 0 2.0000000E+00 -3.8109136E+00 2 2 0 1.0000000E+00 -2.1123356E-01 3 2 1 0.0000000E+00 -8.0118584E-02 evale = -14.9027440842102 selfenergy contribution = 3.49695401284193 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 3 No. n l Energy Cp coeff Occ 1 1 0 -3.8109136E+00 -1.6861617E+01 2.0000000E+00 2 2 0 -2.1123356E-01 1.2102281E+03 1.0000000E+00 3 2 1 -8.0118584E-02 -3.9215356E+02 0.0000000E+00 evale from matrix elements -1.49027440907927600E+01