Atom = K Z = 19 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 3.2655142E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -2.5760956E+02 2 2 0 2.0000000E+00 -2.5760601E+01 5 2 1 6.0000000E+00 -2.0574511E+01 valence states (zvale) = 9.00000000000000 3 3 0 2.0000000E+00 -2.5753659E+00 4 4 0 1.0000000E+00 -1.6987741E-01 6 3 1 6.0000000E+00 -1.3852482E+00 7 4 1 0.0000000E+00 -5.9713640E-02 evale = -112.528245227193 selfenergy contribution = 5.38481839280611 paw parameters: lmax = 1 rc = 2.50879469345459 irc = 1443 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 3 0 -2.5753659E+00 2.4760468E+00 2.0000000E+00 2 4 0 -1.6987741E-01 7.4960746E+01 1.0000000E+00 3 3 1 -1.3852482E+00 1.9422483E+00 6.0000000E+00 4 4 1 -5.9713640E-02 1.4211316E+02 0.0000000E+00 evale from matrix elements -1.12528245209307713E+02