Atom = P Z = 15 Perdew - Burke - Ernzerhof GGA Linear grid -- n,rmax = 20001 5.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2 1 1 0 2.0000000E+00 -1.5271552E+02 valence states (zvale) = 13 2 2 0 2.0000000E+00 -1.2719730E+01 3 3 0 2.0000000E+00 -1.0212840E+00 4 2 1 6.0000000E+00 -9.1511531E+00 5 3 1 3.0000000E+00 -4.0553324E-01 evale = -268.781147496632 selfenergy contribution = 16.9307475846366 paw parameters: lmax = 1 rc = 1.51000000000000 irc = 605 Vloc: Norm-conserving Troullier-Martins form; l= 2;e= 0.0000E+00 Projector method: Vanderbilt Sinc^2 compensation charge shape zeroed at rc Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -1.2719730E+01 2.0470827E+00 2.0000000E+00 2 3 0 -1.0212840E+00 -2.7017006E+00 2.0000000E+00 3 2 1 -9.1511531E+00 4.0472066E+00 6.0000000E+00 4 3 1 -4.0553324E-01 -9.3639670E+00 3.0000000E+00 evale from matrix elements -2.68781170742896279E+02