PSGen-1.6.1 PSgen arguments: -element Co -xc PBE -smooth_v -bound l=0:rc=1.0 -bound l=1:rc=0.8 -bound l=2:rc=0.8 -config [Ar] 3d7 4s2 Bound state(s): l=0: rc = 1 l=1: rc = 0.8 l=2: rc = 0.8 Co Z=27 [Ar] 3d7 4s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 3.704e-08 rmax = 49.477 total charge: 27.000 Full atom solution: Weighted sum of eigenvalues: -818.438861 electron-nucleus energy: -3337.358225 Coulomb interaction energy: 592.388553 Exc-Vxc: 17.681431 Total energy: -1393.145984 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -279.041305 0.036534 2 0 2.00 -33.037772 0.211389 2 1 6.00 -28.294827 0.171309 3 0 2.00 -3.763303 0.664793 3 1 6.00 -2.412102 0.671818 3 2 7.00 -0.301498 0.664793 4 0 2.00 -0.201022 2.298138 l=0 ic=99 rc: 1.000000 l=1 ic=79 rc: 0.800000 l=2 ic=79 rc: 0.800000 dv: 33.956043 eig: -0.201022 ae_eig: -0.201022 error: 2.022191e-07 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.250000e+00 r[icn]: 1.500000e+00 ae_outnorm: 9.306605e-01 ps_outnorm: 9.466391e-01 dl = 2.371794e+00 outnorm error after correction: 3.634513e-09 dv: 2.264046e+00 eig: -2.412102e+00 ae_eig: -2.412102e+00 error: -6.526297e-09 l = 1 ae_norm: 9.999997e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=2.800000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.200890e-01 ps_outnorm: 1.089835e-01 dl = -1.698759e-01 outnorm error after correction: 4.728759e-12 dv: -6.979325e+00 eig: -3.014982e-01 ae_eig: -3.014982e-01 error: 9.842537e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=4.000000e-01 r[icn]: 1.210000e+00 ae_outnorm: 3.117852e-01 ps_outnorm: 3.762356e-01 dl = 6.697745e-01 outnorm error after correction: -6.996854e-10 integral of charge density: 1.500000e+01 smooth_v matching v polynomial at r=5.000000e-01 l=0 eigenvalue correction: -2.402776e-06 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: 7.659947e-03 matching v polynomial at r=4.000000e-01 l=2 eigenvalue correction: 2.646220e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.201022 -0.201022 -1.527035e-07 l=1 -2.412102 -2.408638 3.463473e-03 l=2 -0.301498 -0.301852 -3.537856e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.500 0.930661 0.930595 6.514258e-05 l=1 1.210 0.120089 0.120582 -4.928157e-04 l=2 1.210 0.311785 0.311781 4.559114e-06 truncating v[l=0] at i = 2915 truncating v[l=1] at i = 2915 truncating v[l=2] at i = 2915