Atom = O Z = 8 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 -3.7516301E+01 valence states (zvale) = 6.00000000000000 2 2 0 2.0000000E+00 -1.7424433E+00 3 2 1 4.0000000E+00 -6.7652047E-01 evale = -40.1411531598760 selfenergy contribution = 4.55794917772743 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 -1.7424433E+00 4.4602126E-01 2.0000000E+00 2 2 1 -6.7652047E-01 -2.8099278E+00 4.0000000E+00 evale from matrix elements -4.01411532906246500E+01 PAW results for new configuration 1 2 0 2.0000000E+00 -1.7424416E+00 2 2 1 4.0000000E+00 -6.7652070E-01 evale from matrix elements -4.01411532906474100E+01