Atom = N Z = 7 Perdew - Burke - Ernzerhof GGA 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 -2.8258466E+01 valence states (zvale) = 5.00000000000000 2 2 0 2.0000000E+00 -1.3639620E+00 3 2 1 3.0000000E+00 -5.2145051E-01 evale = -27.5918870082026 selfenergy contribution = 3.27324800653944 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 -1.3639620E+00 9.4347991E+00 2.0000000E+00 2 999 0 1.0000000E+01 1.6396822E+00 0.0000000E+00 3 2 1 -5.2145051E-01 -1.4315814E+01 3.0000000E+00 4 999 1 5.0000000E+00 -1.5983476E+00 0.0000000E+00 evale from matrix elements -2.75918870928859100E+01 PAW results for new configuration 1 2 0 2.0000000E+00 -1.3639612E+00 2 2 1 3.0000000E+00 -5.2145065E-01 evale from matrix elements -2.75918870929160900E+01