Atom = La Z = 57 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 1.1779470E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 46.0000000000000 1 1 0 2.0000000E+00 -2.7139082E+03 2 2 0 2.0000000E+00 -4.1998380E+02 3 3 0 2.0000000E+00 -8.9799886E+01 4 4 0 2.0000000E+00 -1.8053794E+01 7 2 1 6.0000000E+00 -3.9677381E+02 8 3 1 6.0000000E+00 -7.9821437E+01 9 4 1 6.0000000E+00 -1.4363896E+01 11 3 2 1.0000000E+01 -6.1244028E+01 12 4 2 1.0000000E+01 -7.9160566E+00 valence states (zvale) = 11.0000000000000 5 5 0 2.0000000E+00 -2.6427009E+00 6 6 0 2.0000000E+00 -2.5543385E-01 10 5 1 6.0000000E+00 -1.6438347E+00 13 5 2 1.0000000E+00 -2.7410717E-01 14 4 3 0.0000000E+00 -5.7459896E-01 evale = -443.732880443942 selfenergy contribution = 4.77907018624866 paw parameters: lmax = 3 rc = 3.00025494683835 irc = 1512 Vloc: Norm-conserving Troullier-Martins form; l= 4;e= 0.0000E+00 Projector method: Vanderbilt (polynomial pseudization) Sinc^2 compensation charge shape zeroed at rc Number of basis functions 7 No. n l Energy Cp coeff Occ 1 5 0 -2.6427009E+00 3.4211321E+00 2.0000000E+00 2 6 0 -2.5543385E-01 2.7279833E+01 2.0000000E+00 3 5 1 -1.6438347E+00 1.0968438E+00 6.0000000E+00 4 999 1 2.0000000E+00 5.4131963E-01 0.0000000E+00 5 5 2 -2.7410717E-01 2.2753010E+00 1.0000000E+00 6 999 2 4.0000000E+00 2.9937437E-01 0.0000000E+00 7 4 3 -5.7459896E-01 -3.4603297E-01 0.0000000E+00 evale from matrix elements -4.43732880583471500E+02