PSGen-1.6.1 PSgen arguments: -element Rn -xc LDA -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.30 -scat l=2:rc=1.70 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.3 Scattering state(s): l=2: rc = 1.7, rmch = 4.25 Rn Z=86 [Xe] 4f14 5d10 6s2 6p6 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.163e-08 rmax = 49.449 total charge: 86.000 Full atom solution: Weighted sum of eigenvalues: -14726.609292 electron-nucleus energy: -59102.799104 Coulomb interaction energy: 8951.341109 Exc-Vxc: 133.575258 Total energy: -23544.375143 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3622.651289 0.009044 2 0 2.00 -659.715533 0.053339 2 1 6.00 -559.389358 0.044666 3 0 2.00 -161.782813 0.149624 3 1 6.00 -133.430722 0.151293 3 2 10.00 -106.286333 0.122546 4 0 2.00 -38.539002 0.336219 4 1 6.00 -29.258215 0.355391 4 2 10.00 -19.078903 0.359355 4 3 14.00 -7.975923 0.318082 5 0 2.00 -7.417703 0.714761 5 1 6.00 -4.698661 0.798598 5 2 10.00 -1.704897 0.932744 6 0 2.00 -0.814824 1.624049 6 1 6.00 -0.290164 2.049984 Energy of l=2 scattering state set to -0.290164 l=0 ic=159 rc: 1.600000 l=1 ic=129 rc: 1.300000 l=2 ic=169 rc: 1.700000 dv: 6.069101 eig: -0.814824 ae_eig: -0.814824 error: -1.783784e-08 l = 0 ae_norm: 9.999889e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 1.741715e-01 ps_outnorm: 8.701513e-02 dl = -9.666426e-01 outnorm error after correction: 4.008729e-09 dv: 1.339693e+01 eig: -2.901637e-01 ae_eig: -2.901636e-01 error: -7.772490e-08 l = 1 ae_norm: 9.999982e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.060000e+00 r[icn]: 1.960000e+00 ae_outnorm: 6.988139e-01 ps_outnorm: 6.631295e-01 dl = -6.975717e-01 outnorm error after correction: 1.187580e-09 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.196132e+00 u_scatt_pseudo[l=2] at imch: 1.196132e+00 u_scatt_ae[l=2] at imch: 1.196132e+00 l = 2 ae_scat_norm: 9.270991e-01 l = 2 ps_scat_norm: 9.267891e-01 dl = 4.087219e-02 scatt_norm error after correction: -3.448353e-13 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -9.875119e-03 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -3.648903e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: 6.809242e-08 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.814824 -0.826612 -1.178862e-02 l=1 -0.290164 -0.289144 1.019877e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.174171 0.167697 6.474774e-03 l=1 1.960 0.698814 0.700007 -1.193476e-03 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.290164 -0.290379 -2.158768e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.927099 0.926829 2.705650e-04 truncating v[l=0] at i = 1053 truncating v[l=1] at i = 1053 truncating v[l=2] at i = 1053