Completed calculations for Al Exchange-correlation type: LDA, Perdew-Wang correlation Radial integration grid is logarithmic r0 = 4.6377477E-04 h = 6.0290720E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation AEatom converged in 26 iterations for nz = 13.00 delta = 4.807544686077989E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -1.1031174E+02 2 0 2.0000000E+00 -7.8690920E+00 3 0 2.0000000E+00 -5.7377886E-01 2 1 6.0000000E+00 -5.1274817E+00 3 1 1.0000000E+00 -2.0517451E-01 Total energy Total : -482.622404820807 Completed calculations for Al Exchange-correlation type: LDA, Perdew-Wang correlation Radial integration grid is logarithmic r0 = 4.6377477E-04 h = 6.0290720E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation SCatom converged in 1 iterations for nz = 13.00 delta = 5.299292887649125E-017 Valence Electron Orbital energies: n l occupancy energy 2 0 2.0000000E+00 -7.8690920E+00 3 0 2.0000000E+00 -5.7377886E-01 2 1 6.0000000E+00 -5.1274817E+00 3 1 1.0000000E+00 -2.0517451E-01 Total energy Total : -482.622404824335 Valence : -176.287147459046 paw parameters: lmax = 1 rc = 1.60786206330000 irc = 1353 rc_shape = 1.39961027819847 rc_vloc = 1.60786206330000 rc_core = 1.60786206330000 Vloc: Norm-conserving Troullier-Martins with l= 2;e= 0.0000E+00 Projector type: modified RKKJ projectors + Vanderbilt ortho. Bessel compensation charge shape zeroed at 1.3996E+00 Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -7.8690920E+00 4.7026176E-01 2.0000000E+00 2 3 0 -5.7377886E-01 -1.6206346E+01 2.0000000E+00 3 2 1 -5.1274817E+00 -5.7863568E-02 6.0000000E+00 4 3 1 -2.0517451E-01 1.7278822E+01 1.0000000E+00 Summary of PAW energies Total valence energy -176.287147674256 Smooth energy 18.1885749533429 One center -194.475722627599 Smooth kinetic 16.1243916961782 Vloc energy -4.00915288294391 Smooth exch-corr -4.62384377401042 One-center xc -30.2550665830345