PSGen-1.6.1 PSgen arguments: -element Te -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.923e-08 rmax = 49.461 total charge: 52.000 Full atom solution: Weighted sum of eigenvalues: -4146.455349 electron-nucleus energy: -16428.160337 Coulomb interaction energy: 2697.812722 Exc-Vxc: 55.419390 Total energy: -6788.848681 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1161.038418 0.017910 2 0 2.00 -178.080938 0.100365 2 1 6.00 -159.953841 0.080804 3 0 2.00 -35.419964 0.290345 3 1 6.00 -29.527051 0.284118 3 2 10.00 -20.590818 0.236304 4 0 2.00 -6.026596 0.698587 4 1 6.00 -4.196513 0.737493 4 2 10.00 -1.532287 0.804299 5 0 2.00 -0.564467 1.774451 5 1 4.00 -0.224776 2.156745 Energy of l=2 scattering state set to -0.224776 l=0 ic=129 rc: 1.300000 l=1 ic=129 rc: 1.300000 l=2 ic=139 rc: 1.400000 dv: 10.728590 eig: -0.564467 ae_eig: -0.564467 error: -6.433849e-09 l = 0 ae_norm: 1.000012e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=6.100000e-01 r[icn]: 1.960000e+00 ae_outnorm: 5.189913e-01 ps_outnorm: 4.332931e-01 dl = -8.991676e-01 outnorm error after correction: 8.188951e-09 dv: 1.058822e+01 eig: -2.247763e-01 ae_eig: -2.247762e-01 error: -5.869701e-08 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: 7.455892e-01 ps_outnorm: 7.206420e-01 dl = -5.515265e-01 outnorm error after correction: 5.217686e-10 rmch=3.500000e+00 r[imch]=3.490000e+00 u_scatt_ae[l=2] at rmch: 1.196679e+00 u_scatt_pseudo[l=2] at imch: 1.196679e+00 u_scatt_ae[l=2] at imch: 1.196679e+00 l = 2 ae_scat_norm: 9.336565e-01 l = 2 ps_scat_norm: 9.165646e-01 dl = 2.410164e+00 scatt_norm error after correction: -6.218312e-09 integral of charge density: 6.000000e+00 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: -1.016004e-03 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -1.419813e-05 matching v polynomial at r=7.000000e-01 l=2 eigenvalue correction: -3.005074e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.564467 -0.565372 -9.053793e-04 l=1 -0.224776 -0.224637 1.389596e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.518991 0.517710 1.281611e-03 l=1 1.960 0.745589 0.745721 -1.322129e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.224776 -0.224715 6.124068e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.500 0.933657 0.933585 7.184698e-05 truncating v[l=0] at i = 1038 truncating v[l=1] at i = 1038 truncating v[l=2] at i = 1038