PSGen-1.6.1 PSgen arguments: -element Rh -xc LDA -smooth_v -bound l=0:rc=1.50 -bound l=1:rc=1.15 -bound l=2:rc=1.40 Bound state(s): l=0: rc = 1.5 l=1: rc = 1.15 l=2: rc = 1.4 Rh Z=45 [Kr] 4d8 5s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.222e-08 rmax = 49.465 total charge: 45.000 Full atom solution: Weighted sum of eigenvalues: -2876.168421 electron-nucleus energy: -11541.186899 Coulomb interaction energy: 1946.933911 Exc-Vxc: 43.602364 Total energy: -4779.499967 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -845.568506 0.021030 2 0 2.00 -122.618567 0.119037 2 1 6.00 -109.967448 0.094948 3 0 2.00 -21.892672 0.349375 3 1 6.00 -17.733642 0.341932 3 2 10.00 -11.061711 0.290937 4 0 2.00 -3.033768 0.872488 4 1 6.00 -1.856993 0.940789 4 2 8.00 -0.225878 1.141989 5 0 1.00 -0.168761 2.616502 l=0 ic=149 rc: 1.500000 l=1 ic=114 rc: 1.150000 l=2 ic=139 rc: 1.400000 dv: 8.918569 eig: -0.168761 ae_eig: -0.168761 error: -4.244431e-09 l = 0 ae_norm: 1.000004e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.470000e+00 r[icn]: 2.250000e+00 ae_outnorm: 7.941117e-01 ps_outnorm: 7.709287e-01 dl = -5.835195e-01 outnorm error after correction: -6.174143e-10 dv: 2.912220e+00 eig: -1.856993e+00 ae_eig: -1.856993e+00 error: 2.309553e-11 l = 1 ae_norm: 9.999980e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.700000e-01 r[icn]: 1.730000e+00 ae_outnorm: 6.625270e-02 ps_outnorm: 5.020280e-02 dl = -3.789004e-01 outnorm error after correction: -1.127435e-10 dv: -1.465204e+00 eig: -2.258782e-01 ae_eig: -2.258782e-01 error: 2.943284e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.500000e-01 r[icn]: 2.100000e+00 ae_outnorm: 2.070558e-01 ps_outnorm: 2.331346e-01 dl = 3.028450e-01 outnorm error after correction: -7.183878e-11 integral of charge density: 1.500000e+01 smooth_v matching v polynomial at r=7.500000e-01 l=0 eigenvalue correction: 3.414734e-06 matching v polynomial at r=5.800000e-01 l=1 eigenvalue correction: -8.678707e-04 matching v polynomial at r=7.000000e-01 l=2 eigenvalue correction: 1.528623e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.168761 -0.168806 -4.471583e-05 l=1 -1.856993 -1.857878 -8.848813e-04 l=2 -0.225878 -0.225805 7.299862e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.250 0.794112 0.794070 4.176938e-05 l=1 1.730 0.066253 0.066177 7.619875e-05 l=2 2.100 0.207056 0.207164 -1.080594e-04 truncating v[l=0] at i = 990 truncating v[l=1] at i = 990 truncating v[l=2] at i = 990