PSGen-1.6.1 PSgen arguments: -element Pb -xc LDA -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.55 -bound l=2:rc=1.55 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.55 l=2: rc = 1.55 Pb Z=82 [Xe] 4f14 5d10 6s2 6p2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.220e-08 rmax = 49.450 total charge: 82.000 Full atom solution: Weighted sum of eigenvalues: -12954.569533 electron-nucleus energy: -52126.407325 Coulomb interaction energy: 8039.097824 Exc-Vxc: 122.965127 Total energy: -20870.702230 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3236.488718 0.009846 2 0 2.00 -578.928465 0.056579 2 1 6.00 -496.700300 0.047397 3 0 2.00 -138.959693 0.160123 3 1 6.00 -115.390037 0.160123 3 2 10.00 -91.331767 0.131201 4 0 2.00 -31.432771 0.359186 4 1 6.00 -23.707982 0.379622 4 2 10.00 -14.771315 0.388118 4 3 14.00 -4.897172 0.347456 5 0 2.00 -5.307435 0.779411 5 1 6.00 -3.158852 0.880313 5 2 10.00 -0.782272 1.062541 6 0 2.00 -0.452872 1.952977 6 1 2.00 -0.136330 2.633115 l=0 ic=159 rc: 1.600000 l=1 ic=154 rc: 1.550000 l=2 ic=154 rc: 1.550000 dv: 6.361255 eig: -0.452872 ae_eig: -0.452872 error: -8.866981e-08 l = 0 ae_norm: 9.999976e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 3.934515e-01 ps_outnorm: 2.757463e-01 dl = -9.757893e-01 outnorm error after correction: 2.373730e-09 dv: 7.424915e+00 eig: -1.363304e-01 ae_eig: -1.363304e-01 error: 2.759850e-09 l = 1 ae_norm: 9.999991e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.240000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.760867e-01 ps_outnorm: 7.472904e-01 dl = -6.628919e-01 outnorm error after correction: 8.953227e-11 dv: -2.085858e+00 eig: -7.822719e-01 ae_eig: -7.822719e-01 error: 1.016047e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.500000e-01 r[icn]: 2.330000e+00 ae_outnorm: 4.433391e-02 ps_outnorm: 5.712101e-02 dl = 4.203473e-01 outnorm error after correction: -8.512062e-10 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -2.692250e-03 matching v polynomial at r=7.800000e-01 l=1 eigenvalue correction: -1.641232e-05 matching v polynomial at r=7.800000e-01 l=2 eigenvalue correction: 9.734313e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.452872 -0.455792 -2.919563e-03 l=1 -0.136330 -0.135935 3.953792e-04 l=2 -0.782272 -0.779742 2.529577e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.393452 0.388753 4.698828e-03 l=1 2.330 0.776087 0.776673 -5.857966e-04 l=2 2.330 0.044334 0.044537 -2.033884e-04 truncating v[l=0] at i = 1291 truncating v[l=1] at i = 1291 truncating v[l=2] at i = 1291