PSGen-1.6.0 PSgen arguments: -element Co -xc PBE -smooth_v -bound l=0:rc=1.25 -bound l=1:rc=1.00 -bound l=2:rc=1.15 Bound state(s): l=0: rc = 1.25 l=1: rc = 1 l=2: rc = 1.15 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=124 rc: 1.250000 l=1 ic=99 rc: 1.000000 l=2 ic=114 rc: 1.150000 dv: 10.361594 eig: -0.201022 ae_eig: -0.201022 error: -1.735824e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.250000e+00 r[icn]: 1.880000e+00 ae_outnorm: 8.239176e-01 ps_outnorm: 8.106693e-01 dl = -3.963266e-01 outnorm error after correction: 4.056311e-11 dv: -1.994555e+00 eig: -2.412102e+00 ae_eig: -2.412102e+00 error: 4.602030e-10 l = 1 ae_norm: 9.999997e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.200000e-01 r[icn]: 1.500000e+00 ae_outnorm: 3.978106e-02 ps_outnorm: 4.323271e-02 dl = 1.131300e-01 outnorm error after correction: -5.259966e-12 dv: -5.849637e+00 eig: -3.014982e-01 ae_eig: -3.014982e-01 error: -3.495994e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.300000e-01 r[icn]: 1.730000e+00 ae_outnorm: 1.312072e-01 ps_outnorm: 2.211649e-01 dl = 1.319976e+00 outnorm error after correction: 5.776731e-08 integral of charge density: 1.500000e+01 smooth_v matching v polynomial at r=6.300000e-01 l=0 eigenvalue correction: -2.843463e-05 matching v polynomial at r=5.000000e-01 l=1 eigenvalue correction: 1.507033e-02 matching v polynomial at r=5.800000e-01 l=2 eigenvalue correction: -1.079816e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.201022 -0.200739 2.832535e-04 l=1 -2.412102 -2.400022 1.207950e-02 l=2 -0.301498 -0.303566 -2.067387e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.880 0.823918 0.824113 -1.949425e-04 l=1 1.500 0.039781 0.040327 -5.462658e-04 l=2 1.730 0.131207 0.130295 9.125477e-04 truncating v[l=0] at i = 2915 truncating v[l=1] at i = 2915 truncating v[l=2] at i = 2915