PSGen-1.6.1 PSgen arguments: -element Ra -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.136e-08 rmax = 49.448 total charge: 88.000 Full atom solution: Weighted sum of eigenvalues: -15698.859219 electron-nucleus energy: -62813.281001 Coulomb interaction energy: 9401.597165 Exc-Vxc: 138.914793 Total energy: -24961.541592 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3828.001905 0.008767 2 0 2.00 -703.543985 0.051227 2 1 6.00 -592.746525 0.043368 3 0 2.00 -174.503363 0.145459 3 1 6.00 -143.396500 0.147083 3 2 10.00 -114.579184 0.119111 4 0 2.00 -42.780259 0.323524 4 1 6.00 -32.605068 0.345809 4 2 10.00 -21.757871 0.349670 4 3 14.00 -10.025255 0.306054 5 0 2.00 -8.913681 0.680710 5 1 6.00 -5.865239 0.760640 5 2 10.00 -2.544848 0.878742 6 0 2.00 -1.292952 1.497285 6 1 6.00 -0.613774 1.828502 7 0 2.00 -0.125849 3.977557 Energy of l=2 scattering state set to -0.125849 l=0 ic=249 rc: 2.500000 l=1 ic=199 rc: 2.000000 l=2 ic=199 rc: 2.000000 dv: 3.590500 eig: -0.125849 ae_eig: -0.125849 error: -1.157511e-09 l = 0 ae_norm: 9.999980e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.240000e+00 r[icn]: 3.750000e+00 ae_outnorm: 7.050786e-01 ps_outnorm: 6.652633e-01 dl = -7.369995e-01 outnorm error after correction: 4.854032e-10 dv: 1.955279e+00 eig: -6.137738e-01 ae_eig: -6.137738e-01 error: 8.010675e-10 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: 1.096727e-01 ps_outnorm: 7.323363e-02 dl = -6.136338e-01 outnorm error after correction: 2.025820e-09 rmch=5.000000e+00 r[imch]=4.990000e+00 u_scatt_ae[l=2] at rmch: 7.033082e-01 u_scatt_pseudo[l=2] at imch: 7.033082e-01 u_scatt_ae[l=2] at imch: 7.033082e-01 l = 2 ae_scat_norm: 9.682782e-01 l = 2 ps_scat_norm: 9.957862e-01 dl = -3.484716e-01 scatt_norm error after correction: -7.975498e-11 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=1.250000e+00 l=0 eigenvalue correction: -8.010783e-06 matching v polynomial at r=1.000000e+00 l=1 eigenvalue correction: -9.621306e-04 matching v polynomial at r=1.000000e+00 l=2 eigenvalue correction: -8.009096e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.125849 -0.125817 3.218500e-05 l=1 -0.613774 -0.614005 -2.308967e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.750 0.705079 0.705289 -2.099597e-04 l=1 3.000 0.109673 0.109432 2.409323e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.125849 -0.125712 1.366375e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 5.000 0.968278 0.967373 9.053388e-04 truncating v[l=0] at i = 1589 truncating v[l=1] at i = 1589 truncating v[l=2] at i = 1589