PSGen-1.6.1 PSgen arguments: -element Os -xc LDA -smooth_v -bound l=0:rc=1.55 -bound l=1:rc=1.25 -bound l=2:rc=1.40 Bound state(s): l=0: rc = 1.55 l=1: rc = 1.25 l=2: rc = 1.4 Os Z=76 [Xe] 4f14 5d6 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.316e-08 rmax = 49.452 total charge: 76.000 Full atom solution: Weighted sum of eigenvalues: -10630.004983 electron-nucleus energy: -42749.774658 Coulomb interaction energy: 6721.541193 Exc-Vxc: 107.522538 Total energy: -17244.023639 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2712.829807 0.010952 2 0 2.00 -472.510613 0.063254 2 1 6.00 -411.571118 0.051864 3 0 2.00 -109.944138 0.178376 3 1 6.00 -92.055044 0.176419 3 2 10.00 -72.044083 0.143066 4 0 2.00 -23.177245 0.403448 4 1 6.00 -17.307941 0.421645 4 2 10.00 -10.022621 0.431049 4 3 14.00 -1.922049 0.403448 5 0 2.00 -3.374936 0.902505 5 1 6.00 -1.876147 1.018916 5 2 6.00 -0.237486 1.357299 6 0 2.00 -0.234686 2.462235 l=0 ic=154 rc: 1.550000 l=1 ic=124 rc: 1.250000 l=2 ic=139 rc: 1.400000 dv: 8.714392 eig: -0.234686 ae_eig: -0.234686 error: 6.448490e-09 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.300000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.045661e-01 ps_outnorm: 6.586404e-01 dl = -7.832051e-01 outnorm error after correction: -1.503311e-10 dv: 3.357888e+00 eig: -1.876147e+00 ae_eig: -1.876147e+00 error: -2.487675e-08 l = 1 ae_norm: 9.999918e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.000000e-01 r[icn]: 1.880000e+00 ae_outnorm: 5.628327e-02 ps_outnorm: 3.867800e-02 dl = -4.797965e-01 outnorm error after correction: 5.717166e-10 dv: 4.889316e-01 eig: -2.374865e-01 ae_eig: -2.374865e-01 error: 1.480202e-10 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.700000e-01 r[icn]: 2.100000e+00 ae_outnorm: 2.902354e-01 ps_outnorm: 2.801374e-01 dl = -1.051182e-01 outnorm error after correction: -3.362510e-11 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=7.800000e-01 l=0 eigenvalue correction: -7.454888e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -2.021174e-03 matching v polynomial at r=7.000000e-01 l=2 eigenvalue correction: 6.543437e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.234686 -0.234797 -1.113099e-04 l=1 -1.876147 -1.877589 -1.441440e-03 l=2 -0.237486 -0.237265 2.219328e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.330 0.704566 0.704364 2.019699e-04 l=1 1.880 0.056283 0.056144 1.393907e-04 l=2 2.100 0.290235 0.290502 -2.662939e-04 truncating v[l=0] at i = 1176 truncating v[l=1] at i = 1176 truncating v[l=2] at i = 1176