Atom = S Z = 16 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 3.8281240E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -1.7557978E+02 valence states (zvale) = 14.0000000000000 2 2 0 2.0000000E+00 -1.5399511E+01 3 3 0 2.0000000E+00 -1.2616648E+00 4 2 1 6.0000000E+00 -1.1502152E+01 5 3 1 4.0000000E+00 -5.2325862E-01 evale = -320.574890925797 selfenergy contribution = 18.9804840388307 paw parameters: lmax = 1 rc = 1.51101121050489 irc = 1353 Vloc: Norm-conserving Troullier-Martins form; l= 2;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 2 0 -1.5399511E+01 3.1265430E+00 2.0000000E+00 2 3 0 -1.2616648E+00 -1.7203756E+00 2.0000000E+00 3 2 1 -1.1502152E+01 5.4745536E+00 6.0000000E+00 4 3 1 -5.2325862E-01 -5.3957787E+00 4.0000000E+00 evale from matrix elements -3.20574890822849227E+02