Completed calculations for Cs 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 = 1.2177596E-04 h = 6.6976779E-03 n = 2001 rmax = 8.0000000E+01 Scalar relativistic calculation AEatom converged in 31 iterations for nz = 55.00 delta = 7.583339228136664E-015 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -2.6300027E+03 2 0 2.0000000E+00 -4.1256530E+02 3 0 2.0000000E+00 -8.5754475E+01 4 0 2.0000000E+00 -1.6170841E+01 5 0 2.0000000E+00 -1.9689122E+00 6 0 1.0000000E+00 -1.5315492E-01 2 1 6.0000000E+00 -3.7014218E+02 3 1 6.0000000E+00 -7.2104648E+01 4 1 6.0000000E+00 -1.1805618E+01 5 1 6.0000000E+00 -9.9556874E-01 3 2 1.0000000E+01 -5.2058065E+01 4 2 1.0000000E+01 -5.4536793E+00 5 2 0.0000000E+00 -2.7623400E-02 Total energy Total : -15567.6102744768 Completed calculations for Cs 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 = 1.2177596E-04 h = 6.6976779E-03 n = 2001 rmax = 8.0000000E+01 Scalar relativistic calculation SCatom converged in 4 iterations for nz = 55.00 delta = 2.150239024319330E-016 Valence Electron Orbital energies: n l occupancy energy 5 0 2.0000000E+00 -1.9689122E+00 6 0 1.0000000E+00 -1.5315492E-01 5 1 6.0000000E+00 -9.9556874E-01 5 2 0.0000000E+00 -2.7623400E-02 Total energy Total : -15567.6102744568 Valence : -409.382014357516 paw parameters: lmax = 2 rc = 2.20784662735465 irc = 1465 rc_shape = 2.01022117127266 rc_vloc = 2.20784662735465 rc_core = 1.60080753571085 Vloc: Non norm-conserving form with l= 3;e= 0.0000E+00 Projector type: polynomial pseudization + Vanderbilt ortho. Bessel compensation charge shape zeroed at 2.0102E+00 Number of basis functions 6 No. n l Energy Cp coeff Occ 1 5 0 -1.9689122E+00 9.2024188E+00 2.0000000E+00 2 6 0 -1.5315492E-01 9.7037971E+01 1.0000000E+00 3 5 1 -9.9556874E-01 2.7023221E+00 6.0000000E+00 4 999 1 5.0000000E+00 5.2641264E-01 0.0000000E+00 5 5 2 -2.7623400E-02 4.3680466E+01 0.0000000E+00 6 999 2 6.0000000E+00 3.3258757E-01 0.0000000E+00 Summary of PAW energies Total valence energy -409.382045655850 Smooth energy 23.1433812763766 One center -432.525426932227 Smooth kinetic 11.3317715240370 Vloc energy -6.83222076486694 Smooth exch-corr -13.3900576627435 One-center xc -364.291952679599