PSGen-1.6.1 PSgen arguments: -element Tb -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Tb Z=65 [Xe] 4f9 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.538e-08 rmax = 49.455 total charge: 65.000 Full atom solution: Weighted sum of eigenvalues: -7222.901316 electron-nucleus energy: -28604.598411 Coulomb interaction energy: 4559.454394 Exc-Vxc: 81.136948 Total energy: -11701.218763 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1904.124649 0.013552 2 0 2.00 -315.683419 0.077305 2 1 6.00 -280.627749 0.062784 3 0 2.00 -69.996845 0.218788 3 1 6.00 -59.186744 0.214048 3 2 10.00 -45.073503 0.175754 4 0 2.00 -13.842602 0.502892 4 1 6.00 -10.281606 0.525410 4 2 10.00 -5.394070 0.542958 4 3 9.00 -0.118948 0.548936 5 0 2.00 -1.749978 1.168643 5 1 6.00 -0.916670 1.347439 6 0 2.00 -0.141725 3.417939 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 8.592521 eig: -0.141725 ae_eig: -0.141725 error: -8.435064e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.020000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.516347e-01 ps_outnorm: 8.540328e-01 dl = 1.192682e-01 outnorm error after correction: 9.269252e-13 dv: 3.725159e+00 eig: -9.166697e-01 ae_eig: -9.166697e-01 error: -2.284986e-09 l = 1 ae_norm: 9.999968e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.000000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.638546e-01 ps_outnorm: 1.187683e-01 dl = -5.814254e-01 outnorm error after correction: -3.083027e-10 dv: -9.901416e+00 eig: -5.394070e+00 ae_eig: -5.394070e+00 error: 7.430976e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.600000e-01 r[icn]: 1.350000e+00 ae_outnorm: 8.936837e-03 ps_outnorm: 1.507370e-02 dl = 7.481839e-01 outnorm error after correction: -1.345903e-11 dv: -1.316004e+01 eig: -1.189489e-01 ae_eig: -1.189485e-01 error: -4.219651e-07 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 2.084960e-01 ps_outnorm: 3.100649e-01 dl = 1.326487e+00 outnorm error after correction: -2.036572e-09 integral of charge density: 2.700000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 9.747376e-06 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -3.874808e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.868204e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.017224e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.141725 -0.141740 -1.429859e-05 l=1 -0.916670 -0.919286 -2.615813e-03 l=2 -5.394070 -5.388664 5.405333e-03 l=3 -0.118948 -0.115824 3.124086e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.851635 0.851805 -1.703932e-04 l=1 2.100 0.163855 0.162621 1.233886e-03 l=2 1.350 0.008937 0.008955 -1.864629e-05 l=3 1.210 0.208496 0.209319 -8.230978e-04 truncating v[l=0] at i = 1209 truncating v[l=1] at i = 1209 truncating v[l=2] at i = 1209 truncating v[l=3] at i = 1209