Atom = La Z = 57 Perdew-Wang correlation 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 -2.7112451E+03 2 2 0 2.0000000E+00 -4.1966219E+02 3 3 0 2.0000000E+00 -8.9712238E+01 4 4 0 2.0000000E+00 -1.8000625E+01 7 2 1 6.0000000E+00 -3.9665041E+02 8 3 1 6.0000000E+00 -7.9791358E+01 9 4 1 6.0000000E+00 -1.4334989E+01 11 3 2 1.0000000E+01 -6.1253094E+01 12 4 2 1.0000000E+01 -7.9155655E+00 valence states (zvale) = 11.0000000000000 5 5 0 2.0000000E+00 -2.6495583E+00 6 6 0 2.0000000E+00 -2.6459610E-01 10 5 1 6.0000000E+00 -1.6487304E+00 13 5 2 1.0000000E+00 -2.8211236E-01 14 4 3 0.0000000E+00 -5.9434252E-01 evale = -432.044724523174 selfenergy contribution = 4.78507636829938 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 -2.6495583E+00 3.4976506E+00 2.0000000E+00 2 6 0 -2.6459610E-01 2.6142958E+01 2.0000000E+00 3 5 1 -1.6487304E+00 1.1337557E+00 6.0000000E+00 4 999 1 2.0000000E+00 5.0889803E-01 0.0000000E+00 5 5 2 -2.8211236E-01 2.3688231E+00 1.0000000E+00 6 999 2 4.0000000E+00 2.8823112E-01 0.0000000E+00 7 4 3 -5.9434252E-01 -3.3836929E-01 0.0000000E+00 evale from matrix elements -4.32044724558335700E+02