PSGen-1.6.1 PSgen arguments: -element In -xc LDA -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.60 -bound l=2:rc=1.30 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.6 l=2: rc = 1.3 In Z=49 [Kr] 4d10 5s2 5p1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.041e-08 rmax = 49.462 total charge: 49.000 Full atom solution: Weighted sum of eigenvalues: -3558.368182 electron-nucleus energy: -14214.087393 Coulomb interaction energy: 2368.380742 Exc-Vxc: 50.303123 Total energy: -5876.445801 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1018.734014 0.019112 2 0 2.00 -152.567654 0.107757 2 1 6.00 -137.023358 0.086807 3 0 2.00 -28.931442 0.314203 3 1 6.00 -23.840737 0.307483 3 2 10.00 -15.912927 0.255867 4 0 2.00 -4.390125 0.762371 4 1 6.00 -2.868119 0.813456 4 2 10.00 -0.687613 0.926123 5 0 2.00 -0.311854 2.128883 5 1 1.00 -0.099316 2.819752 l=0 ic=129 rc: 1.300000 l=1 ic=159 rc: 1.600000 l=2 ic=129 rc: 1.300000 dv: 12.244341 eig: -0.311854 ae_eig: -0.311854 error: 2.835893e-09 l = 0 ae_norm: 1.000007e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.190000e+00 r[icn]: 1.960000e+00 ae_outnorm: 7.362587e-01 ps_outnorm: 7.032340e-01 dl = -6.650545e-01 outnorm error after correction: -4.142242e-12 dv: 5.160066e+00 eig: -9.931637e-02 ae_eig: -9.931637e-02 error: -2.293362e-09 l = 1 ae_norm: 9.999998e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.200000e+00 r[icn]: 2.410000e+00 ae_outnorm: 7.986785e-01 ps_outnorm: 7.745819e-01 dl = -5.792065e-01 outnorm error after correction: -1.161741e-09 dv: -2.810570e+00 eig: -6.876134e-01 ae_eig: -6.876134e-01 error: -4.769773e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.700000e-01 r[icn]: 1.960000e+00 ae_outnorm: 8.167758e-02 ps_outnorm: 1.052764e-01 dl = 4.912545e-01 outnorm error after correction: 1.963371e-11 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: -1.683947e-06 matching v polynomial at r=8.000000e-01 l=1 eigenvalue correction: -9.596196e-06 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 8.661060e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.311854 -0.311902 -4.771456e-05 l=1 -0.099316 -0.099329 -1.218759e-05 l=2 -0.687613 -0.687383 2.307585e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.736259 0.736169 8.959468e-05 l=1 2.410 0.798678 0.798579 9.959189e-05 l=2 1.960 0.081678 0.081743 -6.515211e-05 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999