PSGen-1.6.0 PSgen arguments: -element Ra -xc PBE -smooth_v -bound l=0:rc=2.50 -bound l=1:rc=2.00 -scat l=2:rc=2.00 Bound state(s): l=0: rc = 2.5 l=1: rc = 2 Scattering state(s): l=2: rc = 2, rmch = 5 Ra Z=88 [Rn] 7s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.136e-08 rmax = 49.448 total charge: 88.000 Full atom solution: Weighted sum of eigenvalues: -15707.071738 electron-nucleus energy: -62837.519978 Coulomb interaction energy: 9402.127533 Exc-Vxc: 134.888120 Total energy: -24974.311151 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3830.901264 0.008767 2 0 2.00 -704.022609 0.051227 2 1 6.00 -592.885580 0.043368 3 0 2.00 -174.635433 0.145459 3 1 6.00 -143.429732 0.147083 3 2 10.00 -114.574133 0.119111 4 0 2.00 -42.846112 0.323524 4 1 6.00 -32.640983 0.345809 4 2 10.00 -21.766858 0.349670 4 3 14.00 -10.014264 0.306054 5 0 2.00 -8.909994 0.688309 5 1 6.00 -5.865908 0.760640 5 2 10.00 -2.543126 0.878742 6 0 2.00 -1.284972 1.514001 6 1 6.00 -0.609281 1.828502 7 0 2.00 -0.120599 4.066866 Energy of l=2 scattering state set to -0.120599 l=0 ic=249 rc: 2.500000 l=1 ic=199 rc: 2.000000 l=2 ic=199 rc: 2.000000 dv: 3.627799 eig: -0.120599 ae_eig: -0.120599 error: 1.659839e-12 l = 0 ae_norm: 9.999981e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.250000e+00 r[icn]: 3.750000e+00 ae_outnorm: 7.171393e-01 ps_outnorm: 6.774726e-01 dl = -7.479454e-01 outnorm error after correction: -2.161677e-09 dv: 1.954252e+00 eig: -6.092811e-01 ae_eig: -6.092811e-01 error: 1.195490e-09 l = 1 ae_norm: 9.999973e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.800000e-01 r[icn]: 3.000000e+00 ae_outnorm: 1.085197e-01 ps_outnorm: 7.267823e-02 dl = -6.114570e-01 outnorm error after correction: -1.069946e-09 rmch=5.000000e+00 r[imch]=4.990000e+00 u_scatt_ae[l=2] at rmch: 7.072373e-01 u_scatt_pseudo[l=2] at imch: 7.072373e-01 u_scatt_ae[l=2] at imch: 7.072373e-01 l = 2 ae_scat_norm: 9.679219e-01 l = 2 ps_scat_norm: 9.974059e-01 dl = -3.725752e-01 scatt_norm error after correction: -3.557943e-10 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=1.250000e+00 l=0 eigenvalue correction: 2.081253e-05 matching v polynomial at r=1.000000e+00 l=1 eigenvalue correction: -9.654207e-05 matching v polynomial at r=1.000000e+00 l=2 eigenvalue correction: 1.846487e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.120599 -0.120593 6.244731e-06 l=1 -0.609281 -0.609339 -5.798879e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.750 0.717139 0.717275 -1.354586e-04 l=1 3.000 0.108520 0.108489 3.084859e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.120599 -0.120589 1.038542e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 5.000 0.967922 0.967696 2.255989e-04 truncating v[l=0] at i = 3808 truncating v[l=1] at i = 3808 truncating v[l=2] at i = 3808