PSGen-1.6.0 PSgen arguments: -element Re -xc PBE -smooth_v -bound l=0:rc=1.55 -bound l=1:rc=1.25 -bound l=2:rc=1.50 Bound state(s): l=0: rc = 1.55 l=1: rc = 1.25 l=2: rc = 1.5 Re Z=75 [Xe] 4f14 5d5 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.333e-08 rmax = 49.452 total charge: 75.000 Full atom solution: Weighted sum of eigenvalues: -10282.032285 electron-nucleus energy: -41324.222677 Coulomb interaction energy: 6512.109924 Exc-Vxc: 101.914693 Total energy: -16692.227517 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2633.738827 0.011130 2 0 2.00 -456.634124 0.064211 2 1 6.00 -398.449125 0.052656 3 0 2.00 -105.719426 0.180964 3 1 6.00 -88.565660 0.178980 3 2 10.00 -69.135586 0.146770 4 0 2.00 -22.062540 0.409102 4 1 6.00 -16.437218 0.432281 4 2 10.00 -9.383275 0.441917 4 3 14.00 -1.554805 0.413636 5 0 2.00 -3.132941 0.935099 5 1 6.00 -1.727613 1.055637 5 2 5.00 -0.197231 1.405973 6 0 2.00 -0.218419 2.549622 l=0 ic=154 rc: 1.550000 l=1 ic=124 rc: 1.250000 l=2 ic=149 rc: 1.500000 dv: 9.231250 eig: -0.218419 ae_eig: -0.218419 error: 1.331655e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.450000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.388628e-01 ps_outnorm: 7.054570e-01 dl = -6.884866e-01 outnorm error after correction: -6.740998e-10 dv: 3.649533e+00 eig: -1.727613e+00 ae_eig: -1.727613e+00 error: -1.108144e-09 l = 1 ae_norm: 9.999926e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.100000e-01 r[icn]: 1.880000e+00 ae_outnorm: 6.950361e-02 ps_outnorm: 4.793793e-02 dl = -5.017687e-01 outnorm error after correction: -2.902583e-10 dv: 8.278934e-02 eig: -1.972311e-01 ae_eig: -1.972311e-01 error: 3.492928e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=7.200000e-01 r[icn]: 2.250000e+00 ae_outnorm: 2.851345e-01 ps_outnorm: 2.811417e-01 dl = -4.143050e-02 outnorm error after correction: 7.684409e-13 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=7.800000e-01 l=0 eigenvalue correction: 3.641014e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: 1.226738e-03 matching v polynomial at r=7.500000e-01 l=2 eigenvalue correction: 8.277539e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.218419 -0.218540 -1.210089e-04 l=1 -1.727613 -1.727917 -3.041480e-04 l=2 -0.197231 -0.197126 1.050953e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.330 0.738863 0.738724 1.389448e-04 l=1 1.880 0.069504 0.069543 -3.975584e-05 l=2 2.250 0.285134 0.285472 -3.373020e-04 truncating v[l=0] at i = 1138 truncating v[l=1] at i = 1138 truncating v[l=2] at i = 1138