PSGen-1.6.0 PSgen arguments: -element Pb -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.220e-08 rmax = 49.450 total charge: 82.000 Full atom solution: Weighted sum of eigenvalues: -12961.536818 electron-nucleus energy: -52146.402095 Coulomb interaction energy: 8039.754112 Exc-Vxc: 119.382913 Total energy: -20881.908017 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3239.034645 0.009737 2 0 2.00 -579.328705 0.056579 2 1 6.00 -496.822453 0.047397 3 0 2.00 -139.069266 0.160123 3 1 6.00 -115.417877 0.160123 3 2 10.00 -91.324673 0.131201 4 0 2.00 -31.486564 0.359186 4 1 6.00 -23.737588 0.379622 4 2 10.00 -14.776623 0.388118 4 3 14.00 -4.883678 0.347456 5 0 2.00 -5.297850 0.788085 5 1 6.00 -3.154383 0.880313 5 2 10.00 -0.778248 1.062541 6 0 2.00 -0.442471 1.952977 6 1 2.00 -0.128539 2.633115 l=0 ic=159 rc: 1.600000 l=1 ic=154 rc: 1.550000 l=2 ic=154 rc: 1.550000 dv: 6.352245 eig: -0.442471 ae_eig: -0.442471 error: 4.068731e-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: 3.964794e-01 ps_outnorm: 2.787304e-01 dl = -9.747265e-01 outnorm error after correction: -1.761487e-09 dv: 7.442160e+00 eig: -1.285393e-01 ae_eig: -1.285393e-01 error: 4.127030e-09 l = 1 ae_norm: 9.999992e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.240000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.806075e-01 ps_outnorm: 7.520189e-01 dl = -6.672791e-01 outnorm error after correction: -2.441978e-10 dv: -2.074474e+00 eig: -7.782485e-01 ae_eig: -7.782485e-01 error: -1.301389e-10 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: 4.383566e-02 ps_outnorm: 5.631995e-02 dl = 4.133432e-01 outnorm error after correction: 2.627112e-10 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -2.226607e-03 matching v polynomial at r=7.800000e-01 l=1 eigenvalue correction: 3.204805e-05 matching v polynomial at r=7.800000e-01 l=2 eigenvalue correction: 1.000201e-02 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.442471 -0.445993 -3.521932e-03 l=1 -0.128539 -0.128267 2.726468e-04 l=2 -0.778248 -0.773333 4.915688e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.396479 0.391024 5.455941e-03 l=1 2.330 0.780608 0.780432 1.750609e-04 l=2 2.330 0.043836 0.044460 -6.239292e-04 truncating v[l=0] at i = 3526 truncating v[l=1] at i = 3526 truncating v[l=2] at i = 3526