PSGen-1.6.0 PSgen arguments: -element Rn -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.163e-08 rmax = 49.449 total charge: 86.000 Full atom solution: Weighted sum of eigenvalues: -14734.228088 electron-nucleus energy: -59125.643809 Coulomb interaction energy: 8952.074416 Exc-Vxc: 129.705022 Total energy: -23556.597482 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3625.424708 0.009044 2 0 2.00 -660.164323 0.053339 2 1 6.00 -559.520884 0.044666 3 0 2.00 -161.904958 0.149624 3 1 6.00 -133.460225 0.151293 3 2 10.00 -106.278733 0.122546 4 0 2.00 -38.598921 0.336219 4 1 6.00 -29.290215 0.355391 4 2 10.00 -19.084821 0.359355 4 3 14.00 -7.962229 0.318082 5 0 2.00 -7.410353 0.714761 5 1 6.00 -4.695861 0.798598 5 2 10.00 -1.700244 0.932744 6 0 2.00 -0.804033 1.642161 6 1 6.00 -0.283533 2.049984 Energy of l=2 scattering state set to -0.283533 l=0 ic=159 rc: 1.600000 l=1 ic=129 rc: 1.300000 l=2 ic=169 rc: 1.700000 dv: 6.018776 eig: -0.804033 ae_eig: -0.804033 error: 1.493431e-08 l = 0 ae_norm: 9.999890e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 1.767190e-01 ps_outnorm: 8.901943e-02 dl = -9.638720e-01 outnorm error after correction: -7.390353e-09 dv: 1.341760e+01 eig: -2.835325e-01 ae_eig: -2.835325e-01 error: 3.811493e-08 l = 1 ae_norm: 9.999982e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.050000e+00 r[icn]: 1.960000e+00 ae_outnorm: 7.006030e-01 ps_outnorm: 6.646206e-01 dl = -7.051302e-01 outnorm error after correction: -2.253342e-09 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.198115e+00 u_scatt_pseudo[l=2] at imch: 1.198115e+00 u_scatt_ae[l=2] at imch: 1.198115e+00 l = 2 ae_scat_norm: 9.268403e-01 l = 2 ps_scat_norm: 9.264633e-01 dl = 4.946093e-02 scatt_norm error after correction: 2.766676e-13 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -1.061051e-02 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -3.291134e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -2.397053e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.804033 -0.816755 -1.272186e-02 l=1 -0.283533 -0.282421 1.111853e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.176719 0.169631 7.088528e-03 l=1 1.960 0.700603 0.701928 -1.324810e-03 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.283533 -0.283836 -3.031986e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.926840 0.926590 2.506081e-04 truncating v[l=0] at i = 1081 truncating v[l=1] at i = 1081 truncating v[l=2] at i = 1081