Completed calculations for Al Exchange-correlation type: Exchange functional (LibXC): J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) Correlation functional (LibXC): J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) 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 = 8.629756581412546E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -1.1057029E+02 2 0 2.0000000E+00 -7.8938237E+00 3 0 2.0000000E+00 -5.6538407E-01 2 1 6.0000000E+00 -5.1140079E+00 3 1 1.0000000E+00 -1.9825186E-01 Total energy Total : -483.477256867529 Completed calculations for Al Exchange-correlation type: Exchange functional (LibXC): J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) Correlation functional (LibXC): J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) 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 = 5.850820379669817E-018 Valence Electron Orbital energies: n l occupancy energy 2 0 2.0000000E+00 -7.8938237E+00 3 0 2.0000000E+00 -5.6538407E-01 2 1 6.0000000E+00 -5.1140079E+00 3 1 1.0000000E+00 -1.9825186E-01 Total energy Total : -483.477256868815 Valence : -177.161277583207 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 -7.8938237E+00 5.5204752E-01 2.0000000E+00 2 3 0 -5.6538407E-01 -1.5279069E+01 2.0000000E+00 3 2 1 -5.1140079E+00 -1.3303248E-01 6.0000000E+00 4 3 1 -1.9825186E-01 1.8671348E+01 1.0000000E+00 Summary of PAW energies Total valence energy -177.161277796864 Smooth energy 18.2148124379712 One center -195.376090234835 Smooth kinetic 16.0592447573983 Vloc energy -3.89141719180219 Smooth exch-corr -4.64279722602248 One-center xc -31.1264560750608