Atom = Mg Z = 12 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 4.9934370E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -9.2401711E+01 valence states (zvale) = 10.0000000000000 2 2 0 2.0000000E+00 -5.8469617E+00 3 3 0 2.0000000E+00 -3.4536152E-01 4 2 1 6.0000000E+00 -3.4291263E+00 5 3 1 0.0000000E+00 -9.8282614E-02 evale = -141.114133592212 selfenergy contribution = 11.2346234470579 paw parameters: lmax = 1 rc = 1.90157918625905 irc = 1377 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 -5.8469617E+00 5.0006644E+00 2.0000000E+00 2 3 0 -3.4536152E-01 -3.1073865E+01 2.0000000E+00 3 2 1 -3.4291263E+00 7.6122395E+00 6.0000000E+00 4 3 1 -9.8282614E-02 -1.3820499E+02 0.0000000E+00 evale from matrix elements -1.41114133639793408E+02