Atom = O Z = 8 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 7.2565451E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -3.7797288E+01 valence states (zvale) = 6.00000000000000 2 2 0 2.0000000E+00 -1.7576956E+00 3 2 1 4.0000000E+00 -6.6425525E-01 evale = -41.1296409838765 selfenergy contribution = 4.56574791930598 paw parameters: lmax = 1 rc = 1.41465230280447 irc = 1306 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 -1.7576956E+00 3.5539558E+01 2.0000000E+00 2 999 0 2.0000000E+00 3.1815039E+00 0.0000000E+00 3 2 1 -6.6425525E-01 -2.3577592E+01 4.0000000E+00 4 999 1 2.0000000E+00 -9.8465591E-01 0.0000000E+00 evale from matrix elements -4.11296410047087800E+01