Atom = Be Z = 4 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 1.3717170E-03 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 0.000000000000000E+000 valence states (zvale) = 4.00000000000000 1 1 0 2.0000000E+00 -7.7121771E+00 2 2 0 2.0000000E+00 -4.1154153E-01 3 2 1 0.0000000E+00 -1.5442822E-01 evale = -28.8929455540226 selfenergy contribution = 5.14827788935271 paw parameters: lmax = 1 rc = 1.30452878520550 irc = 1251 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 -7.7121771E+00 1.2183001E+02 2.0000000E+00 2 2 0 -4.1154153E-01 -1.9915183E+03 2.0000000E+00 3 2 1 -1.5442822E-01 -7.2333719E+01 0.0000000E+00 evale from matrix elements -2.88929455514421605E+01