Atom = Mg Z = 12 Perdew-Wang correlation 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 -9.1945951E+01 valence states (zvale) = 10.0000000000000 2 2 0 2.0000000E+00 -5.8069014E+00 3 3 0 2.0000000E+00 -3.5093704E-01 4 2 1 6.0000000E+00 -3.4373633E+00 5 3 1 0.0000000E+00 -1.0151852E-01 evale = -139.440318698091 selfenergy contribution = 11.2130997697183 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 -5.8069014E+00 3.8056910E+00 2.0000000E+00 2 3 0 -3.5093704E-01 -2.3039476E+01 2.0000000E+00 3 2 1 -3.4373633E+00 6.4684305E+00 6.0000000E+00 4 3 1 -1.0151852E-01 -1.1204177E+02 0.0000000E+00 evale from matrix elements -1.39440318735942640E+02