Atom = Al Z = 13 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 4.6377477E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -1.1081251E+02 valence states (zvale) = 11.0000000000000 2 2 0 2.0000000E+00 -7.9170327E+00 3 3 0 2.0000000E+00 -5.6816727E-01 4 2 1 6.0000000E+00 -5.1216088E+00 5 3 1 1.0000000E+00 -1.9990949E-01 evale = -178.147511379351 selfenergy contribution = 13.0386593282649 paw parameters: lmax = 1 rc = 1.50465827937852 irc = 1342 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 -7.9170327E+00 9.2369603E-01 2.0000000E+00 2 3 0 -5.6816727E-01 -8.8948032E+00 2.0000000E+00 3 2 1 -5.1216088E+00 2.7413400E+00 6.0000000E+00 4 3 1 -1.9990949E-01 -5.3986581E+01 1.0000000E+00 evale from matrix elements -1.78147511377162300E+02