Completed calculations for F 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 = 6.5105301E-04 h = 5.8594771E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation AEatom converged in 22 iterations for nz = 9.00 delta = 3.768389984584164E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -4.8541235E+01 2 0 2.0000000E+00 -2.1785898E+00 2 1 5.0000000E+00 -8.1301923E-01 Total energy Total : -198.709911973184 Completed calculations for F 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 = 6.5105301E-04 h = 5.8594771E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation SCatom converged in 1 iterations for nz = 9.00 delta = 2.312572104371822E-017 Valence Electron Orbital energies: n l occupancy energy 2 0 2.0000000E+00 -2.1785898E+00 2 1 5.0000000E+00 -8.1301923E-01 Total energy Total : -198.709911971471 Valence : -58.4238676488833 paw parameters: lmax = 1 rc = 1.20455331055490 irc = 1285 rc_shape = 1.00436685262225 rc_vloc = 1.20455331055490 rc_core = 1.20455331055490 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 1.0044E+00 Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -2.1785898E+00 -6.3042732E+00 2.0000000E+00 2 999 0 1.2000000E+01 -2.5949163E+00 0.0000000E+00 3 2 1 -8.1301923E-01 1.4196083E+00 5.0000000E+00 4 999 1 1.2000000E+01 3.5682177E-01 0.0000000E+00 Summary of PAW energies Total valence energy -58.4238678371043 Smooth energy 36.1609647676601 One center -94.5848326047644 Smooth kinetic 21.3023363393537 Vloc energy -1.47594503715141 Smooth exch-corr -7.02318446317212 One-center xc -12.7612854730666