PSGen-1.6.0 PSgen arguments: -element Fr -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 Fr Z=87 [Rn] 7s1 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.149e-08 rmax = 49.448 total charge: 87.000 Full atom solution: Weighted sum of eigenvalues: -15215.618069 electron-nucleus energy: -60959.884084 Coulomb interaction energy: 9175.265086 Exc-Vxc: 132.282726 Total energy: -24258.600430 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3727.128952 0.008904 2 0 2.00 -681.822520 0.051983 2 1 6.00 -576.061148 0.044012 3 0 2.00 -168.185167 0.147525 3 1 6.00 -138.392930 0.149171 3 2 10.00 -110.385713 0.120815 4 0 2.00 -40.691545 0.327984 4 1 6.00 -30.945181 0.350564 4 2 10.00 -20.409460 0.354476 4 3 14.00 -8.973186 0.313744 5 0 2.00 -8.150469 0.697527 5 1 6.00 -5.275148 0.779387 5 2 10.00 -2.117501 0.900334 6 0 2.00 -1.045728 1.568071 6 1 6.00 -0.448634 1.936116 7 0 1.00 -0.079727 4.550019 Energy of l=2 scattering state set to -0.079727 l=0 ic=249 rc: 2.500000 l=1 ic=199 rc: 2.000000 l=2 ic=199 rc: 2.000000 dv: 3.950330 eig: -0.079727 ae_eig: -0.079727 error: 2.159689e-09 l = 0 ae_norm: 9.999989e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.640000e+00 r[icn]: 3.750000e+00 ae_outnorm: 8.238917e-01 ps_outnorm: 8.125559e-01 dl = -3.941275e-01 outnorm error after correction: -1.553302e-11 dv: 2.001603e+00 eig: -4.486336e-01 ae_eig: -4.486336e-01 error: -3.350779e-10 l = 1 ae_norm: 9.999978e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=7.100000e-01 r[icn]: 3.000000e+00 ae_outnorm: 1.626909e-01 ps_outnorm: 1.148773e-01 dl = -6.229915e-01 outnorm error after correction: -4.661072e-09 rmch=5.000000e+00 r[imch]=4.990000e+00 u_scatt_ae[l=2] at rmch: 7.908942e-01 u_scatt_pseudo[l=2] at imch: 7.908942e-01 u_scatt_ae[l=2] at imch: 7.908942e-01 l = 2 ae_scat_norm: 9.558924e-01 l = 2 ps_scat_norm: 9.731872e-01 dl = -3.633658e-01 scatt_norm error after correction: -2.983482e-10 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=1.250000e+00 l=0 eigenvalue correction: 2.822249e-05 matching v polynomial at r=1.000000e+00 l=1 eigenvalue correction: -3.984104e-04 matching v polynomial at r=1.000000e+00 l=2 eigenvalue correction: 5.492308e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.079727 -0.079702 2.501927e-05 l=1 -0.448634 -0.448725 -9.169873e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.750 0.823892 0.824217 -3.257188e-04 l=1 3.000 0.162691 0.162524 1.664891e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.079727 -0.079671 5.612147e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 5.000 0.955892 0.955568 3.243645e-04 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999