Atom = Cu Z = 29 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 2.2070217E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -6.4285403E+02 2 2 0 2.0000000E+00 -7.6428193E+01 5 2 1 6.0000000E+00 -6.7002798E+01 valence states (zvale) = 19.0000000000000 3 3 0 2.0000000E+00 -8.1545010E+00 4 4 0 1.0000000E+00 -3.2622297E-01 6 3 1 6.0000000E+00 -5.2259911E+00 7 4 1 0.0000000E+00 -5.1843470E-02 8 3 2 1.0000000E+01 -3.8318093E-01 evale = -484.184423246297 selfenergy contribution = 19.2784332101643 paw parameters: lmax = 2 rc = 2.20631957582459 irc = 1440 Vloc: Norm-conserving Troullier-Martins form; l= 3;e= 0.0000E+00 Projector method: Vanderbilt (polynomial pseudization) Sinc^2 compensation charge shape zeroed at rc Number of basis functions 6 No. n l Energy Cp coeff Occ 1 3 0 -8.1545010E+00 1.7937670E+01 2.0000000E+00 2 4 0 -3.2622297E-01 -2.5432857E+01 1.0000000E+00 3 3 1 -5.2259911E+00 1.3618637E+01 6.0000000E+00 4 4 1 -5.1843470E-02 -1.0761087E+02 0.0000000E+00 5 3 2 -3.8318093E-01 1.1521963E+01 1.0000000E+01 6 999 2 2.0000000E+00 -1.2100353E+01 0.0000000E+00 evale from matrix elements -4.84184423458513300E+02