PSGen-1.6.0 PSgen arguments: -element Ac -xc PBE -smooth_v -bound l=0:rc=2.20 -bound l=1:rc=1.80 -bound l=2:rc=2.00 Bound state(s): l=0: rc = 2.2 l=1: rc = 1.8 l=2: rc = 2 Ac Z=89 [Rn] 6d1 7s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.124e-08 rmax = 49.448 total charge: 89.000 Full atom solution: Weighted sum of eigenvalues: -16205.871431 electron-nucleus energy: -64762.336782 Coulomb interaction energy: 9635.539434 Exc-Vxc: 137.533245 Total energy: -25703.877620 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3936.759991 0.008537 2 0 2.00 -726.746757 0.050484 2 1 6.00 -609.962968 0.042736 3 0 2.00 -181.227012 0.143426 3 1 6.00 -148.538426 0.145028 3 2 10.00 -118.811007 0.118745 4 0 2.00 -45.031292 0.319130 4 1 6.00 -34.345183 0.337356 4 2 10.00 -23.124341 0.341125 4 3 14.00 -11.052744 0.301889 5 0 2.00 -9.657158 0.671720 5 1 6.00 -6.436034 0.742345 5 2 10.00 -2.944685 0.848195 6 0 2.00 -1.491587 1.461776 6 1 6.00 -0.739449 1.746094 6 2 1.00 -0.082770 2.633676 7 0 2.00 -0.144979 3.757821 l=0 ic=219 rc: 2.200000 l=1 ic=179 rc: 1.800000 l=2 ic=199 rc: 2.000000 dv: 5.888621 eig: -0.144979 ae_eig: -0.144979 error: -5.989169e-10 l = 0 ae_norm: 9.999973e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.260000e+00 r[icn]: 3.300000e+00 ae_outnorm: 7.627224e-01 ps_outnorm: 7.455170e-01 dl = -4.724391e-01 outnorm error after correction: -1.695316e-09 dv: 3.149912e+00 eig: -7.394488e-01 ae_eig: -7.394488e-01 error: 6.621368e-09 l = 1 ae_norm: 9.999969e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.400000e-01 r[icn]: 2.700000e+00 ae_outnorm: 1.346557e-01 ps_outnorm: 8.776119e-02 dl = -7.105179e-01 outnorm error after correction: 2.539386e-09 dv: 1.900956e+00 eig: -8.277029e-02 ae_eig: -8.277029e-02 error: -3.981722e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=1.110000e+00 r[icn]: 3.000000e+00 ae_outnorm: 5.796072e-01 ps_outnorm: 5.371384e-01 dl = -5.026853e-01 outnorm error after correction: 1.131644e-10 integral of charge density: 9.000000e+00 smooth_v matching v polynomial at r=1.100000e+00 l=0 eigenvalue correction: 3.057583e-05 matching v polynomial at r=9.000000e-01 l=1 eigenvalue correction: -1.812618e-03 matching v polynomial at r=1.000000e+00 l=2 eigenvalue correction: 1.266513e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.144979 -0.144990 -1.112775e-05 l=1 -0.739449 -0.740252 -8.031047e-04 l=2 -0.082770 -0.082560 2.099878e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.300 0.762722 0.763126 -4.037632e-04 l=1 2.700 0.134656 0.134102 5.539782e-04 l=2 3.000 0.579607 0.580773 -1.166151e-03 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999