PSGen-1.6.1 PSgen arguments: -element Th -xc LDA -smooth_v -bound l=0:rc=1.90 -bound l=1:rc=1.80 -bound l=2:rc=1.70 Bound state(s): l=0: rc = 1.9 l=1: rc = 1.8 l=2: rc = 1.7 Th Z=90 [Rn] 6d2 7s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.111e-08 rmax = 49.447 total charge: 90.000 Full atom solution: Weighted sum of eigenvalues: -16705.207161 electron-nucleus energy: -66708.325853 Coulomb interaction energy: 9873.459298 Exc-Vxc: 144.396990 Total energy: -26434.269468 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4041.743630 0.008406 2 0 2.00 -749.520528 0.049753 2 1 6.00 -627.168653 0.042114 3 0 2.00 -187.841816 0.139861 3 1 6.00 -153.702841 0.143004 3 2 10.00 -123.119083 0.117076 4 0 2.00 -47.196788 0.314802 4 1 6.00 -36.038431 0.332790 4 2 10.00 -24.490162 0.336509 4 3 14.00 -12.117142 0.294495 5 0 2.00 -10.413140 0.655531 5 1 6.00 -7.002259 0.724491 5 2 10.00 -3.342859 0.827851 6 0 2.00 -1.696449 1.395734 6 1 6.00 -0.862706 1.667357 6 2 2.00 -0.117997 2.432950 7 0 2.00 -0.168044 3.472038 l=0 ic=189 rc: 1.900000 l=1 ic=179 rc: 1.800000 l=2 ic=169 rc: 1.700000 dv: 11.207653 eig: -0.168044 ae_eig: -0.168044 error: 6.131534e-09 l = 0 ae_norm: 9.999964e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.180000e+00 r[icn]: 2.850000e+00 ae_outnorm: 8.301918e-01 ps_outnorm: 8.407120e-01 dl = 5.619770e-01 outnorm error after correction: -1.209197e-10 dv: 3.083779e+00 eig: -8.627062e-01 ae_eig: -8.627062e-01 error: -8.287385e-10 l = 1 ae_norm: 9.999965e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.100000e-01 r[icn]: 2.700000e+00 ae_outnorm: 1.005060e-01 ps_outnorm: 6.216477e-02 dl = -7.029631e-01 outnorm error after correction: -1.867981e-08 dv: 3.999082e+00 eig: -1.179967e-01 ae_eig: -1.179968e-01 error: 9.720557e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=1.030000e+00 r[icn]: 2.550000e+00 ae_outnorm: 6.320866e-01 ps_outnorm: 5.894272e-01 dl = -6.018918e-01 outnorm error after correction: 8.474066e-11 integral of charge density: 1.000000e+01 smooth_v matching v polynomial at r=9.500000e-01 l=0 eigenvalue correction: -1.697986e-06 matching v polynomial at r=9.000000e-01 l=1 eigenvalue correction: -2.001044e-03 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -2.530120e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.168044 -0.168065 -2.166054e-05 l=1 -0.862706 -0.863653 -9.465905e-04 l=2 -0.117997 -0.117786 2.102958e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.850 0.830192 0.830344 -1.524404e-04 l=1 2.700 0.100506 0.100080 4.262940e-04 l=2 2.550 0.632087 0.632781 -6.948706e-04 truncating v[l=0] at i = 1413 truncating v[l=1] at i = 1413 truncating v[l=2] at i = 1413