PSGen-1.6.1 PSgen arguments: -element Re -xc LDA -smooth_v -bound l=0:rc=1.55 -bound l=1:rc=1.25 -bound l=2:rc=1.50 Bound state(s): l=0: rc = 1.55 l=1: rc = 1.25 l=2: rc = 1.5 Re Z=75 [Xe] 4f14 5d5 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.333e-08 rmax = 49.452 total charge: 75.000 Full atom solution: Weighted sum of eigenvalues: -10275.982044 electron-nucleus energy: -41308.299487 Coulomb interaction energy: 6511.656265 Exc-Vxc: 105.029181 Total energy: -16682.609128 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2631.540841 0.011130 2 0 2.00 -456.303580 0.064211 2 1 6.00 -398.341576 0.052656 3 0 2.00 -105.625456 0.180964 3 1 6.00 -88.538066 0.178980 3 2 10.00 -69.139820 0.146770 4 0 2.00 -22.017801 0.409102 4 1 6.00 -16.411047 0.432281 4 2 10.00 -9.377705 0.441917 4 3 14.00 -1.565477 0.413636 5 0 2.00 -3.142292 0.935099 5 1 6.00 -1.734898 1.055637 5 2 5.00 -0.204756 1.421556 6 0 2.00 -0.226442 2.521673 l=0 ic=154 rc: 1.550000 l=1 ic=124 rc: 1.250000 l=2 ic=149 rc: 1.500000 dv: 9.195257 eig: -0.226442 ae_eig: -0.226442 error: 1.721261e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.440000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.352730e-01 ps_outnorm: 7.018846e-01 dl = -6.838614e-01 outnorm error after correction: 8.926219e-10 dv: 3.626839e+00 eig: -1.734898e+00 ae_eig: -1.734898e+00 error: -4.963087e-09 l = 1 ae_norm: 9.999925e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.100000e-01 r[icn]: 1.880000e+00 ae_outnorm: 6.965687e-02 ps_outnorm: 4.807025e-02 dl = -5.006041e-01 outnorm error after correction: -2.796696e-09 dv: 4.657264e-02 eig: -2.047564e-01 ae_eig: -2.047564e-01 error: -1.020928e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=7.200000e-01 r[icn]: 2.250000e+00 ae_outnorm: 2.848247e-01 ps_outnorm: 2.816620e-01 dl = -3.300011e-02 outnorm error after correction: -8.218370e-12 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=7.800000e-01 l=0 eigenvalue correction: -9.016981e-06 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -2.013224e-03 matching v polynomial at r=7.500000e-01 l=2 eigenvalue correction: 8.175808e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.226442 -0.226520 -7.846083e-05 l=1 -1.734898 -1.736368 -1.470154e-03 l=2 -0.204756 -0.204573 1.832537e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.330 0.735273 0.735227 4.640413e-05 l=1 1.880 0.069657 0.069480 1.767109e-04 l=2 2.250 0.284825 0.285126 -3.017812e-04 truncating v[l=0] at i = 1099 truncating v[l=1] at i = 1099 truncating v[l=2] at i = 1099