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 = 1.00000000000000 irc = 401 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 2 No. n l Energy Cp coeff Occ 1 2 0 -1.3520981E+00 6.9917641E-01 2.0000000E+00 2 2 1 -5.3242852E-01 -5.0447489E+00 3.0000000E+00 evale from matrix elements -2.67559451399665000E+01 PAW results for new configuration 1 2 0 2.0000000E+00 -1.3520972E+00 2 2 1 3.0000000E+00 -5.3242867E-01 evale from matrix elements -2.67559451399929400E+01