Atom = Zn Z = 30 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 2.1386956E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -6.8993968E+02 2 2 0 2.0000000E+00 -8.3062525E+01 5 2 1 6.0000000E+00 -7.3297435E+01 valence states (zvale) = 20.0000000000000 3 3 0 2.0000000E+00 -9.1457293E+00 4 4 0 2.0000000E+00 -4.4546837E-01 6 3 1 6.0000000E+00 -6.0443750E+00 7 4 1 0.0000000E+00 -9.3728793E-02 8 3 2 1.0000000E+01 -7.9756332E-01 evale = -541.718206468908 selfenergy contribution = 21.2808202609009 paw parameters: lmax = 2 rc = 1.91124508048284 irc = 1419 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 -9.1457293E+00 5.9264203E+00 2.0000000E+00 2 4 0 -4.4546837E-01 -1.3231141E+01 2.0000000E+00 3 3 1 -6.0443750E+00 6.5426581E+00 6.0000000E+00 4 4 1 -9.3728793E-02 -5.4795651E+01 0.0000000E+00 5 3 2 -7.9756332E-01 6.4297854E+00 1.0000000E+01 6 999 2 2.0000000E+00 -9.9777791E+00 0.0000000E+00 evale from matrix elements -5.41718206866162800E+02