PSGen-1.6.1 PSgen arguments: -element Po -xc LDA -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.45 -scat l=2:rc=1.70 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.45 Scattering state(s): l=2: rc = 1.7, rmch = 4.25 Po Z=84 [Xe] 4f14 5d10 6s2 6p4 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.190e-08 rmax = 49.449 total charge: 84.000 Full atom solution: Weighted sum of eigenvalues: -13821.267579 electron-nucleus energy: -55533.654230 Coulomb interaction energy: 8487.960693 Exc-Vxc: 128.214660 Total energy: -22181.013612 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3425.708226 0.009436 2 0 2.00 -618.323134 0.054931 2 1 6.00 -527.489190 0.046008 3 0 2.00 -150.054330 0.155637 3 1 6.00 -124.206628 0.155637 3 2 10.00 -98.647000 0.127498 4 0 2.00 -34.868794 0.349432 4 1 6.00 -26.402221 0.369335 4 2 10.00 -16.859229 0.373450 4 3 14.00 -6.375540 0.330601 5 0 2.00 -6.325476 0.750523 5 1 6.00 -3.905348 0.838456 5 2 10.00 -1.224858 0.990045 6 0 2.00 -0.631980 1.781029 6 1 4.00 -0.213735 2.272619 Energy of l=2 scattering state set to -0.213735 l=0 ic=159 rc: 1.600000 l=1 ic=144 rc: 1.450000 l=2 ic=169 rc: 1.700000 dv: 6.207103 eig: -0.631980 ae_eig: -0.631980 error: 3.147932e-08 l = 0 ae_norm: 9.999941e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 2.666766e-01 ps_outnorm: 1.580785e-01 dl = -9.758462e-01 outnorm error after correction: -5.965850e-11 dv: 9.089698e+00 eig: -2.137354e-01 ae_eig: -2.137354e-01 error: 1.269169e-10 l = 1 ae_norm: 9.999987e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.050000e+00 r[icn]: 2.180000e+00 ae_outnorm: 7.058017e-01 ps_outnorm: 6.653511e-01 dl = -7.313698e-01 outnorm error after correction: 6.823531e-10 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.137388e+00 u_scatt_pseudo[l=2] at imch: 1.137388e+00 u_scatt_ae[l=2] at imch: 1.137388e+00 l = 2 ae_scat_norm: 9.187539e-01 l = 2 ps_scat_norm: 9.093457e-01 dl = 1.528531e+00 scatt_norm error after correction: -1.693417e-09 integral of charge density: 6.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -5.488472e-03 matching v polynomial at r=7.300000e-01 l=1 eigenvalue correction: -5.347530e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -5.425537e-08 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.631980 -0.638284 -6.303364e-03 l=1 -0.213735 -0.213014 7.213622e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.266677 0.260674 6.002262e-03 l=1 2.180 0.705802 0.706813 -1.011217e-03 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.213735 -0.213744 -9.086749e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.918754 0.918409 3.445704e-04 truncating v[l=0] at i = 1213 truncating v[l=1] at i = 1213 truncating v[l=2] at i = 1213