Atom = S Z = 16 Perdew - Burke - Ernzerhof GGA 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 -1.7621782E+02 valence states (zvale) = 14.0000000000000 2 2 0 2.0000000E+00 -1.5466179E+01 3 3 0 2.0000000E+00 -1.2600197E+00 4 2 1 6.0000000E+00 -1.1501861E+01 5 3 1 4.0000000E+00 -5.1605124E-01 evale = -323.012558481576 selfenergy contribution = 19.0186569892540 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 -1.5466179E+01 3.1633368E+00 2.0000000E+00 2 3 0 -1.2600197E+00 -1.8215344E+00 2.0000000E+00 3 2 1 -1.1501861E+01 5.4521529E+00 6.0000000E+00 4 3 1 -5.1605124E-01 -5.5135826E+00 4.0000000E+00 evale from matrix elements -3.23012558377244432E+02