Atom = B Z = 5 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 1.1178398E-03 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -1.3269256E+01 valence states (zvale) = 3.00000000000000 2 2 0 2.0000000E+00 -6.9373072E-01 3 2 1 1.0000000E+00 -2.6523602E-01 evale = -10.9631186019887 selfenergy contribution = 1.33653598395297 paw parameters: lmax = 1 rc = 1.29945005028356 irc = 1264 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 2 No. n l Energy Cp coeff Occ 1 2 0 -6.9373072E-01 2.0854386E+00 2.0000000E+00 2 2 1 -2.6523602E-01 -1.6900096E+01 1.0000000E+00 evale from matrix elements -1.09631201390612400E+01