PSGen-1.6.1 PSgen arguments: -element Ce -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.50 -bound l=2:rc=1.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.5 l=2: rc = 1.8 Ce Z=58 [Xe] 4f1 5d1 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.724e-08 rmax = 49.458 total charge: 58.000 Full atom solution: Weighted sum of eigenvalues: -5500.212608 electron-nucleus energy: -21453.562811 Coulomb interaction energy: 3419.858115 Exc-Vxc: 66.182416 Total energy: -8853.888307 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1478.421837 0.015601 2 0 2.00 -236.757138 0.088189 2 1 6.00 -212.144997 0.070923 3 0 2.00 -50.964731 0.253711 3 1 6.00 -43.136571 0.248242 3 2 10.00 -31.987423 0.204040 4 0 2.00 -10.297974 0.587004 4 1 6.00 -7.740366 0.613148 4 2 10.00 -4.058446 0.647473 4 3 1.00 -0.206140 0.706433 5 0 2.00 -1.496517 1.358136 5 1 6.00 -0.856203 1.531039 5 2 1.00 -0.116972 2.169625 6 0 2.00 -0.142788 3.660010 l=0 ic=179 rc: 1.800000 l=1 ic=149 rc: 1.500000 l=2 ic=179 rc: 1.800000 dv: 14.883129 eig: -0.142788 ae_eig: -0.142788 error: 7.169264e-10 l = 0 ae_norm: 1.000003e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.240000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.911338e-01 ps_outnorm: 9.145989e-01 dl = 2.513205e+00 outnorm error after correction: -1.619129e-08 dv: 4.368324e+00 eig: -8.562034e-01 ae_eig: -8.562034e-01 error: 3.426763e-08 l = 1 ae_norm: 9.999981e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.700000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.926556e-01 ps_outnorm: 1.372715e-01 dl = -6.809484e-01 outnorm error after correction: -4.046897e-09 dv: 1.301455e+00 eig: -1.169717e-01 ae_eig: -1.169717e-01 error: 1.241214e-10 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.600000e-01 r[icn]: 2.700000e+00 ae_outnorm: 4.968065e-01 ps_outnorm: 4.671237e-01 dl = -3.164153e-01 outnorm error after correction: 2.398609e-11 integral of charge density: 9.000000e+00 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -1.935714e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.275861e-03 matching v polynomial at r=9.000000e-01 l=2 eigenvalue correction: 3.930168e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.142788 -0.142797 -8.747502e-06 l=1 -0.856203 -0.856755 -5.510729e-04 l=2 -0.116972 -0.116742 2.298057e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.891134 0.891202 -6.782979e-05 l=1 2.250 0.192656 0.192230 4.251704e-04 l=2 2.700 0.496806 0.497515 -7.081307e-04 truncating v[l=0] at i = 1845 truncating v[l=1] at i = 1845 truncating v[l=2] at i = 1845