Atom = N Z = 7 Perdew-Wang correlation Linear grid -- n,rmax = 20001 5.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -2.8022764E+01 valence states (zvale) = 5.00000000000000 2 2 0 2.0000000E+00 -1.3520981E+00 3 2 1 3.0000000E+00 -5.3242852E-01 evale = -26.7559451497132 selfenergy contribution = 3.26712727686672 paw parameters: lmax = 1 rc = 1.30000000000000 irc = 521 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 -1.3520981E+00 9.5612687E+00 2.0000000E+00 2 999 0 1.0000000E+01 1.6500784E+00 0.0000000E+00 3 2 1 -5.3242852E-01 -1.3251026E+01 3.0000000E+00 4 999 1 5.0000000E+00 -1.5864572E+00 0.0000000E+00 evale from matrix elements -2.67559452322846000E+01 PAW results for new configuration 1 2 0 2.0000000E+00 -1.3520972E+00 2 2 1 3.0000000E+00 -5.3242866E-01 evale from matrix elements -2.67559452323095600E+01