PSGen-1.6.0 PSgen arguments: -element Te -xc PBE -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.30 -scat l=2:rc=1.40 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.3 Scattering state(s): l=2: rc = 1.4, rmch = 3.5 Te Z=52 [Kr] 4d10 5s2 5p4 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.923e-08 rmax = 49.461 total charge: 52.000 Full atom solution: Weighted sum of eigenvalues: -4149.861112 electron-nucleus energy: -16436.243187 Coulomb interaction energy: 2698.204634 Exc-Vxc: 53.584085 Total energy: -6794.481661 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1162.355457 0.017910 2 0 2.00 -178.246694 0.100365 2 1 6.00 -160.006180 0.080804 3 0 2.00 -35.471810 0.290345 3 1 6.00 -29.543182 0.284118 3 2 10.00 -20.581524 0.236304 4 0 2.00 -6.041141 0.698587 4 1 6.00 -4.204457 0.737493 4 2 10.00 -1.530718 0.804299 5 0 2.00 -0.555231 1.793790 5 1 4.00 -0.218780 2.156745 Energy of l=2 scattering state set to -0.218780 l=0 ic=129 rc: 1.300000 l=1 ic=129 rc: 1.300000 l=2 ic=139 rc: 1.400000 dv: 10.754177 eig: -0.555231 ae_eig: -0.555231 error: 2.357820e-08 l = 0 ae_norm: 1.000012e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=5.800000e-01 r[icn]: 1.960000e+00 ae_outnorm: 5.247243e-01 ps_outnorm: 4.377817e-01 dl = -9.075606e-01 outnorm error after correction: -4.240960e-09 dv: 1.058107e+01 eig: -2.187798e-01 ae_eig: -2.187798e-01 error: 6.379545e-09 l = 1 ae_norm: 9.999995e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.090000e+00 r[icn]: 1.960000e+00 ae_outnorm: 7.490075e-01 ps_outnorm: 7.238108e-01 dl = -5.617867e-01 outnorm error after correction: -3.798261e-10 rmch=3.500000e+00 r[imch]=3.490000e+00 u_scatt_ae[l=2] at rmch: 1.193026e+00 u_scatt_pseudo[l=2] at imch: 1.193026e+00 u_scatt_ae[l=2] at imch: 1.193026e+00 l = 2 ae_scat_norm: 9.340712e-01 l = 2 ps_scat_norm: 9.166166e-01 dl = 2.444107e+00 scatt_norm error after correction: -1.401280e-09 integral of charge density: 6.000000e+00 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: -1.029457e-03 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -6.190932e-06 matching v polynomial at r=7.000000e-01 l=2 eigenvalue correction: 5.224712e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.555231 -0.556164 -9.332330e-04 l=1 -0.218780 -0.218632 1.474653e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.524724 0.523391 1.333593e-03 l=1 1.960 0.749007 0.749153 -1.457506e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.218780 -0.218720 6.025372e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.500 0.934071 0.933988 8.283443e-05 truncating v[l=0] at i = 2807 truncating v[l=1] at i = 2807 truncating v[l=2] at i = 2807