Atom = K Z = 19 Perdew-Wang correlation 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 -2.5682974E+02 2 2 0 2.0000000E+00 -2.5677515E+01 5 2 1 6.0000000E+00 -2.0567228E+01 valence states (zvale) = 9.00000000000000 3 3 0 2.0000000E+00 -2.5633487E+00 4 4 0 1.0000000E+00 -1.7774038E-01 6 3 1 6.0000000E+00 -1.3871554E+00 evale = -109.419636987389 selfenergy contribution = 5.38028062628206 paw parameters: lmax = 1 rc = 2.60396179876533 irc = 1449 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 -2.5633487E+00 2.2801326E+00 2.0000000E+00 2 4 0 -1.7774038E-01 6.0098560E+01 1.0000000E+00 3 3 1 -1.3871554E+00 9.6195871E-01 6.0000000E+00 4 999 1 2.0000000E+00 3.1607811E-01 0.0000000E+00 evale from matrix elements -1.09419637053968415E+02