Atom = Y Z = 39 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 1.6763762E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 28.0000000000000 1 1 0 2.0000000E+00 -1.2112641E+03 2 2 0 2.0000000E+00 -1.6357799E+02 3 3 0 2.0000000E+00 -2.5984035E+01 6 2 1 6.0000000E+00 -1.4960622E+02 7 3 1 6.0000000E+00 -2.0799456E+01 10 3 2 1.0000000E+01 -1.1342604E+01 valence states (zvale) = 11.0000000000000 4 4 0 2.0000000E+00 -3.3939209E+00 5 5 0 2.0000000E+00 -3.0158382E-01 8 4 1 6.0000000E+00 -2.0486920E+00 9 5 1 0.0000000E+00 -1.1243188E-01 11 4 2 1.0000000E+00 -2.1731942E-01 evale = -270.767455305698 selfenergy contribution = 5.87653818039651 paw parameters: lmax = 2 rc = 2.00288344906628 irc = 1437 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 4 0 -3.3939209E+00 9.2570426E+00 2.0000000E+00 2 5 0 -3.0158382E-01 7.5382984E+01 2.0000000E+00 3 4 1 -2.0486920E+00 2.5410250E+01 6.0000000E+00 4 5 1 -1.1243188E-01 4.3685585E+02 0.0000000E+00 5 4 2 -2.1731942E-01 3.1252714E+01 1.0000000E+00 6 999 2 2.0000000E+00 4.7131246E-02 0.0000000E+00 evale from matrix elements -2.70767455372066593E+02