PSGen-1.6.1 PSgen arguments: -element Cd -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.083e-08 rmax = 49.463 total charge: 48.000 Full atom solution: Weighted sum of eigenvalues: -3373.786251 electron-nucleus energy: -13519.812326 Coulomb interaction energy: 2264.466489 Exc-Vxc: 48.642966 Total energy: -5589.609774 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -973.616575 0.019677 2 0 2.00 -144.578992 0.110757 2 1 6.00 -129.812974 0.088283 3 0 2.00 -26.928323 0.322620 3 1 6.00 -22.084319 0.315726 3 2 10.00 -14.479583 0.262772 4 0 2.00 -3.889633 0.790623 4 1 6.00 -2.461676 0.843549 4 2 10.00 -0.437145 0.970692 5 0 2.00 -0.219053 2.302979 l=0 ic=129 rc: 1.300000 l=1 ic=119 rc: 1.200000 l=2 ic=119 rc: 1.200000 dv: 13.131223 eig: -0.219053 ae_eig: -0.219053 error: 2.435564e-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: 8.051525e-01 ps_outnorm: 7.881535e-01 dl = -4.969048e-01 outnorm error after correction: -1.955091e-10 dv: 3.660110e-01 eig: -2.461676e+00 ae_eig: -2.461676e+00 error: 1.046230e-11 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: 2.278927e-02 ps_outnorm: 1.940775e-02 dl = -1.832009e-01 outnorm error after correction: 1.876402e-12 dv: -1.665103e+00 eig: -4.371445e-01 ae_eig: -4.371445e-01 error: 6.498745e-10 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: 1.676272e-01 ps_outnorm: 1.858454e-01 dl = 2.390148e-01 outnorm error after correction: 7.643136e-12 integral of charge density: 1.800000e+01 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: 1.030284e-05 matching v polynomial at r=6.000000e-01 l=1 eigenvalue correction: 5.669732e-04 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: 1.953335e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.219053 -0.219054 -1.017960e-06 l=1 -2.461676 -2.461515 1.610353e-04 l=2 -0.437145 -0.437170 -2.498923e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.805153 0.805156 -3.953157e-06 l=1 1.800 0.022789 0.022798 -8.800690e-06 l=2 1.800 0.167627 0.167630 -2.909936e-06 truncating v[l=0] at i = 822 truncating v[l=1] at i = 822 truncating v[l=2] at i = 822