Atom = Se Z = 34 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 1.9041655E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 18.0000000000000 1 1 0 2.0000000E+00 -9.0260064E+02 2 2 0 2.0000000E+00 -1.1462369E+02 3 3 0 2.0000000E+00 -1.5093984E+01 5 2 1 6.0000000E+00 -1.0302860E+02 6 3 1 6.0000000E+00 -1.1106650E+01 valence states (zvale) = 16.0000000000000 4 4 0 2.0000000E+00 -1.2423396E+00 7 4 1 4.0000000E+00 -4.9154651E-01 8 3 2 1.0000000E+01 -4.0224077E+00 evale = -394.129964217296 selfenergy contribution = 17.2173555622196 paw parameters: lmax = 2 rc = 2.10319793052474 irc = 1439 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 4 No. n l Energy Cp coeff Occ 1 4 0 -1.2423396E+00 3.6910634E-01 2.0000000E+00 2 4 1 -4.9154651E-01 1.4727362E+00 4.0000000E+00 3 3 2 -4.0224077E+00 -2.7015038E+00 1.0000000E+01 4 999 2 2.0000000E+00 3.5720572E+00 0.0000000E+00 evale from matrix elements -3.94129964131790871E+02