Atom = Y Z = 39 Perdew - Burke - Ernzerhof GGA 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 -1.2130365E+03 2 2 0 2.0000000E+00 -1.6377681E+02 3 3 0 2.0000000E+00 -2.6061362E+01 6 2 1 6.0000000E+00 -1.4967059E+02 7 3 1 6.0000000E+00 -2.0829518E+01 10 3 2 1.0000000E+01 -1.1327326E+01 valence states (zvale) = 11.0000000000000 4 4 0 2.0000000E+00 -3.3950663E+00 5 5 0 2.0000000E+00 -2.9252697E-01 8 4 1 6.0000000E+00 -2.0464610E+00 9 5 1 0.0000000E+00 -1.0834237E-01 11 4 2 1.0000000E+00 -2.0776081E-01 evale = -278.146457297610 selfenergy contribution = 5.87206170764043 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 -3.3950663E+00 9.1196104E+00 2.0000000E+00 2 5 0 -2.9252697E-01 7.7824005E+01 2.0000000E+00 3 4 1 -2.0464610E+00 2.5769895E+01 6.0000000E+00 4 5 1 -1.0834237E-01 4.6933665E+02 0.0000000E+00 5 4 2 -2.0776081E-01 3.2610703E+01 1.0000000E+00 6 999 2 2.0000000E+00 5.2013924E-02 0.0000000E+00 evale from matrix elements -2.78146457354200663E+02