PSGen-1.6.0 PSgen arguments: -element Cd -xc PBE -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.20 -bound l=2:rc=1.20 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.2 l=2: rc = 1.2 Cd Z=48 [Kr] 4d10 5s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.083e-08 rmax = 49.463 total charge: 48.000 Full atom solution: Weighted sum of eigenvalues: -3376.634710 electron-nucleus energy: -13527.125719 Coulomb interaction energy: 2265.023264 Exc-Vxc: 47.004114 Total energy: -5594.653860 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -974.804176 0.019677 2 0 2.00 -144.720741 0.110757 2 1 6.00 -129.853958 0.088283 3 0 2.00 -26.972885 0.322620 3 1 6.00 -22.096279 0.315726 3 2 10.00 -14.465898 0.265625 4 0 2.00 -3.892418 0.790623 4 1 6.00 -2.461009 0.843549 4 2 10.00 -0.431183 0.970692 5 0 2.00 -0.207991 2.327984 l=0 ic=129 rc: 1.300000 l=1 ic=119 rc: 1.200000 l=2 ic=119 rc: 1.200000 dv: 13.177249 eig: -0.207991 ae_eig: -0.207991 error: -3.082461e-09 l = 0 ae_norm: 1.000005e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.330000e+00 r[icn]: 1.960000e+00 ae_outnorm: 8.096856e-01 ps_outnorm: 7.925726e-01 dl = -5.069174e-01 outnorm error after correction: -1.199183e-10 dv: 4.580224e-01 eig: -2.461009e+00 ae_eig: -2.461009e+00 error: 1.842526e-12 l = 1 ae_norm: 9.999967e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.600000e-01 r[icn]: 1.800000e+00 ae_outnorm: 2.255265e-02 ps_outnorm: 1.901941e-02 dl = -1.933949e-01 outnorm error after correction: 1.544670e-11 dv: -1.592735e+00 eig: -4.311827e-01 ae_eig: -4.311828e-01 error: 4.914309e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.500000e-01 r[icn]: 1.800000e+00 ae_outnorm: 1.654964e-01 ps_outnorm: 1.825671e-01 dl = 2.251409e-01 outnorm error after correction: 5.150863e-10 integral of charge density: 1.800000e+01 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: 4.731716e-05 matching v polynomial at r=6.000000e-01 l=1 eigenvalue correction: 1.236669e-02 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: 2.013201e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.207991 -0.207924 6.709811e-05 l=1 -2.461009 -2.454249 6.760015e-03 l=2 -0.431183 -0.431983 -7.999149e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.809686 0.809677 8.729000e-06 l=1 1.800 0.022553 0.022801 -2.481357e-04 l=2 1.800 0.165496 0.165254 2.422402e-04 truncating v[l=0] at i = 2873 truncating v[l=1] at i = 2873 truncating v[l=2] at i = 2873