Completed calculations for P 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 = 4.0634468E-04 h = 6.0951702E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation AEatom converged in 28 iterations for nz = 15.00 delta = 2.623130489789692E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -1.5243110E+02 2 0 2.0000000E+00 -1.2688974E+01 3 0 2.0000000E+00 -1.0174466E+00 2 1 6.0000000E+00 -9.1392062E+00 3 1 3.0000000E+00 -4.0353656E-01 Total energy Total : -680.923519592489 Completed calculations for P 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 = 4.0634468E-04 h = 6.0951702E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation SCatom converged in 1 iterations for nz = 15.00 delta = 1.859629926816725E-017 Valence Electron Orbital energies: n l occupancy energy 3 0 2.0000000E+00 -1.0174466E+00 3 1 3.0000000E+00 -4.0353656E-01 Total energy Total : -680.923519592118 Valence : -53.7817003042439 paw parameters: lmax = 2 rc = 1.70871479770362 irc = 1370 rc_shape = 1.50337181033760 rc_vloc = 1.70871479770362 rc_core = 1.40585385294853 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 1.5034E+00 Number of basis functions 6 No. n l Energy Cp coeff Occ 1 3 0 -1.0174466E+00 -1.3915584E+00 2.0000000E+00 2 999 0 1.4000000E+01 -1.8282814E-01 0.0000000E+00 3 3 1 -4.0353656E-01 -4.6128113E+00 3.0000000E+00 4 999 1 1.4000000E+01 -2.9075898E-01 0.0000000E+00 5 999 2 2.0000000E+00 3.8969622E+00 0.0000000E+00 6 999 2 1.2000000E+01 3.8381568E-01 0.0000000E+00 Summary of PAW energies Total valence energy -53.7817003922388 Smooth energy 17.5426036251791 One center -71.3243040174179 Smooth kinetic 4.52218775578388 Vloc energy -9.480028157925463E-002 Smooth exch-corr -3.69462443007384 One-center xc -40.9434961531883