Completed calculations for F Exchange-correlation type: LDA, Perdew-Wang correlation 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 = 6.166381877577921E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -4.8378613E+01 2 0 2.0000000E+00 -2.1733656E+00 2 1 5.0000000E+00 -8.3090109E-01 Total energy Total : -198.193366988357 Completed calculations for F Exchange-correlation type: LDA, Perdew-Wang correlation 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 = 2.034715094547045E-018 Valence Electron Orbital energies: n l occupancy energy 2 0 2.0000000E+00 -2.1733656E+00 2 1 5.0000000E+00 -8.3090109E-01 Total energy Total : -198.193366989432 Valence : -57.8842113344998 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 -2.1733656E+00 -6.3388118E+00 2.0000000E+00 2 999 0 1.2000000E+01 -2.5965253E+00 0.0000000E+00 3 2 1 -8.3090109E-01 1.4262233E+00 5.0000000E+00 4 999 1 1.2000000E+01 3.4731478E-01 0.0000000E+00 Summary of PAW energies Total valence energy -57.8842115151340 Smooth energy 36.0823004789386 One center -93.9665119940726 Smooth kinetic 21.1816024898447 Vloc energy -1.51277561113077 Smooth exch-corr -6.91922786793330 One-center xc -12.3188631974136