Atom = Ga Z = 31 Perdew - Burke - Ernzerhof GGA Linear grid -- n,rmax = 20001 5.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -7.4171625E+02 2 2 0 2.0000000E+00 -9.0558499E+01 5 2 1 6.0000000E+00 -8.0232401E+01 valence states (zvale) = 21.0000000000000 3 3 0 2.0000000E+00 -1.0532447E+01 4 4 0 2.0000000E+00 -6.4019085E-01 6 3 1 6.0000000E+00 -7.1831781E+00 7 4 1 1.0000000E+00 -1.9230934E-01 8 3 2 1.0000000E+01 -1.4534195E+00 evale = -614.825425535296 selfenergy contribution = 23.2771937607672 paw parameters: lmax = 2 rc = 1.80000000000000 irc = 721 Vloc: Norm-conserving Troullier-Martins form; l= 3;e= 0.0000E+00 Projector method: Vanderbilt (polynomial pseudization) Sinc^2 compensation charge shape zeroed at rc Number of basis functions 6 No. n l Energy Cp coeff Occ 1 3 0 -1.0532447E+01 4.0671822E+00 2.0000000E+00 2 4 0 -6.4019085E-01 -7.1773330E+00 2.0000000E+00 3 3 1 -7.1831781E+00 5.1768813E+00 6.0000000E+00 4 4 1 -1.9230934E-01 -2.7542439E+01 1.0000000E+00 5 3 2 -1.4534195E+00 5.5303869E+00 1.0000000E+01 6 999 2 2.0000000E+00 -8.3282023E+00 0.0000000E+00 evale from matrix elements -6.14826193991736300E+02