Completed calculations for Br 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 = 1.8536053E-04 h = 6.4876184E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation AEatom converged in 26 iterations for nz = 35.00 delta = 3.133415193533113E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -9.6121972E+02 2 0 2.0000000E+00 -1.2350610E+02 3 0 2.0000000E+00 -1.6848683E+01 4 0 2.0000000E+00 -1.4270915E+00 2 1 6.0000000E+00 -1.1135617E+02 3 1 6.0000000E+00 -1.2600609E+01 4 1 5.0000000E+00 -5.7991080E-01 3 2 1.0000000E+01 -5.0231498E+00 Total energy Total : -5144.21686001432 Completed calculations for Br 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 = 1.8536053E-04 h = 6.4876184E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation SCatom converged in 1 iterations for nz = 35.00 delta = 1.937561072553740E-017 Valence Electron Orbital energies: n l occupancy energy 4 0 2.0000000E+00 -1.4270915E+00 4 1 5.0000000E+00 -5.7991080E-01 3 2 1.0000000E+01 -5.0231498E+00 Total energy Total : -5144.21686001738 Valence : -445.884520037524 paw parameters: lmax = 2 rc = 1.90610809043054 irc = 1425 rc_shape = 1.70704304879098 rc_vloc = 1.90610809043054 rc_core = 1.90610809043054 Vloc: Norm-conserving Troullier-Martins with l= 3;e= 0.0000E+00 Projector type: modified RKKJ projectors + Vanderbilt ortho. Bessel compensation charge shape zeroed at 1.7070E+00 Number of basis functions 6 No. n l Energy Cp coeff Occ 1 4 0 -1.4270915E+00 -3.4384064E+00 2.0000000E+00 2 999 0 7.4000000E+00 -3.5550743E-01 0.0000000E+00 3 4 1 -5.7991080E-01 -8.6259149E+00 5.0000000E+00 4 999 1 8.7000000E+00 -9.4079802E-01 0.0000000E+00 5 3 2 -5.0231498E+00 2.8477324E+00 1.0000000E+01 6 999 2 2.2000000E+00 1.2020404E-01 0.0000000E+00 Summary of PAW energies Total valence energy -445.884520805642 Smooth energy 28.9156512698115 One center -474.800172075453 Smooth kinetic 13.6010735125691 Vloc energy -2.54498353193331 Smooth exch-corr -6.43409411083892 One-center xc -171.942288786129