PSGen-1.6.1 PSgen arguments: -element I -xc LDA -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.30 -scat l=2:rc=1.30 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.3 Scattering state(s): l=2: rc = 1.3, rmch = 3.25 I Z=53 [Kr] 4d10 5s2 5p5 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.887e-08 rmax = 49.460 total charge: 53.000 Full atom solution: Weighted sum of eigenvalues: -4354.211211 electron-nucleus energy: -17210.973373 Coulomb interaction energy: 2813.574280 Exc-Vxc: 57.173054 Total energy: -7110.612436 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1210.830136 0.017404 2 0 2.00 -187.113907 0.098741 2 1 6.00 -168.035860 0.079481 3 0 2.00 -37.747455 0.285915 3 1 6.00 -31.564605 0.276760 3 2 10.00 -22.278316 0.230147 4 0 2.00 -6.620668 0.673683 4 1 6.00 -4.679448 0.711236 4 2 10.00 -1.849569 0.775723 5 0 2.00 -0.648764 1.694118 5 1 5.00 -0.266205 2.015253 Energy of l=2 scattering state set to -0.266205 l=0 ic=129 rc: 1.300000 l=1 ic=129 rc: 1.300000 l=2 ic=129 rc: 1.300000 dv: 10.431002 eig: -0.648764 ae_eig: -0.648764 error: -4.298521e-09 l = 0 ae_norm: 1.000014e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=3.600000e-01 r[icn]: 1.960000e+00 ae_outnorm: 4.509300e-01 ps_outnorm: 3.531643e-01 dl = -9.309801e-01 outnorm error after correction: -9.344058e-10 dv: 9.909410e+00 eig: -2.662047e-01 ae_eig: -2.662047e-01 error: -3.363064e-08 l = 1 ae_norm: 9.999993e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=9.200000e-01 r[icn]: 1.960000e+00 ae_outnorm: 6.821061e-01 ps_outnorm: 6.439184e-01 dl = -6.510988e-01 outnorm error after correction: 1.266799e-09 rmch=3.250000e+00 r[imch]=3.240000e+00 u_scatt_ae[l=2] at rmch: 1.211922e+00 u_scatt_pseudo[l=2] at imch: 1.211922e+00 u_scatt_ae[l=2] at imch: 1.211922e+00 l = 2 ae_scat_norm: 9.005541e-01 l = 2 ps_scat_norm: 8.824129e-01 dl = 2.578869e+00 scatt_norm error after correction: 5.982154e-09 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: -1.863917e-03 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -4.995248e-05 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: -3.703049e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.648764 -0.650552 -1.788322e-03 l=1 -0.266205 -0.265968 2.365148e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.450930 0.448840 2.089975e-03 l=1 1.960 0.682106 0.682311 -2.051724e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.266205 -0.266090 1.144523e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.250 0.900554 0.900435 1.188743e-04 truncating v[l=0] at i = 1094 truncating v[l=1] at i = 1094 truncating v[l=2] at i = 1094