PSGen-1.6.1 PSgen arguments: -element Yb -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Yb Z=70 [Xe] 4f14 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.429e-08 rmax = 49.454 total charge: 70.000 Full atom solution: Weighted sum of eigenvalues: -8623.289421 electron-nucleus energy: -34598.757824 Coulomb interaction energy: 5520.865103 Exc-Vxc: 92.975770 Total energy: -14051.178755 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2248.762963 0.012340 2 0 2.00 -381.038061 0.070032 2 1 6.00 -335.946538 0.057464 3 0 2.00 -85.865242 0.198901 3 1 6.00 -72.274925 0.194578 3 2 10.00 -55.701291 0.159660 4 0 2.00 -16.869968 0.453460 4 1 6.00 -12.406920 0.473835 4 2 10.00 -6.533428 0.489715 4 3 14.00 -0.119172 0.479071 5 0 2.00 -2.024739 1.068460 5 1 6.00 -1.013563 1.219053 6 0 2.00 -0.150100 3.205985 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 6.455539 eig: -0.150100 ae_eig: -0.150100 error: -7.461780e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.840000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.033512e-01 ps_outnorm: 7.874226e-01 dl = -4.653112e-01 outnorm error after correction: -9.357659e-11 dv: 2.480814e+00 eig: -1.013563e+00 ae_eig: -1.013563e+00 error: -1.168321e-10 l = 1 ae_norm: 9.999957e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.700000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.139406e-01 ps_outnorm: 8.504632e-02 dl = -4.587590e-01 outnorm error after correction: 2.050189e-11 dv: -1.419534e+01 eig: -6.533428e+00 ae_eig: -6.533428e+00 error: 3.675452e-07 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.400000e-01 r[icn]: 1.350000e+00 ae_outnorm: 3.510608e-03 ps_outnorm: 8.039597e-03 dl = 1.178944e+00 outnorm error after correction: 1.696397e-10 dv: -1.582879e+01 eig: -1.190946e-01 ae_eig: -1.191721e-01 error: 7.754862e-05 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.200000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.461461e-01 ps_outnorm: 2.581324e-01 dl = 1.710554e+00 outnorm error after correction: 5.669551e-10 integral of charge density: 3.200000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 6.878393e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -8.677567e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: -2.917085e-04 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.382420e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.150100 -0.150150 -4.964163e-05 l=1 -1.013563 -1.020058 -6.495060e-03 l=2 -6.533428 -6.526048 7.380059e-03 l=3 -0.119172 -0.112776 6.396206e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.803351 0.803793 -4.415021e-04 l=1 2.100 0.113941 0.111992 1.948755e-03 l=2 1.350 0.003511 0.003518 -7.157768e-06 l=3 1.210 0.146146 0.147360 -1.213908e-03 truncating v[l=0] at i = 1935 truncating v[l=1] at i = 1935 truncating v[l=2] at i = 1935 truncating v[l=3] at i = 1935