PSGen-1.6.1 PSgen arguments: -element Tc -xc LDA -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.20 -bound l=2:rc=1.50 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.2 l=2: rc = 1.5 Tc Z=43 [Kr] 4d5 5s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.326e-08 rmax = 49.466 total charge: 43.000 Full atom solution: Weighted sum of eigenvalues: -2576.335724 electron-nucleus energy: -10322.176745 Coulomb interaction energy: 1745.248313 Exc-Vxc: 40.326584 Total energy: -4281.257454 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -765.872370 0.022078 2 0 2.00 -109.295914 0.125859 2 1 6.00 -97.890348 0.100437 3 0 2.00 -19.016763 0.372541 3 1 6.00 -15.272986 0.364621 3 2 10.00 -9.194329 0.310348 4 0 2.00 -2.696951 0.938575 4 1 6.00 -1.668314 1.011888 4 2 5.00 -0.250304 1.268011 5 0 2.00 -0.193513 2.690038 l=0 ic=159 rc: 1.600000 l=1 ic=119 rc: 1.200000 l=2 ic=149 rc: 1.500000 dv: 8.103805 eig: -0.193513 ae_eig: -0.193513 error: -6.431237e-08 l = 0 ae_norm: 1.000004e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.540000e+00 r[icn]: 2.410000e+00 ae_outnorm: 7.598451e-01 ps_outnorm: 7.359891e-01 dl = -5.532744e-01 outnorm error after correction: 1.131341e-10 dv: 2.981824e+00 eig: -1.668314e+00 ae_eig: -1.668314e+00 error: -6.679010e-09 l = 1 ae_norm: 9.999986e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.000000e-01 r[icn]: 1.800000e+00 ae_outnorm: 8.305015e-02 ps_outnorm: 6.313655e-02 dl = -4.007510e-01 outnorm error after correction: 2.050541e-10 dv: -1.078645e+00 eig: -2.503041e-01 ae_eig: -2.503041e-01 error: 1.502055e-10 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=7.000000e-01 r[icn]: 2.250000e+00 ae_outnorm: 2.122154e-01 ps_outnorm: 2.340960e-01 dl = 2.569914e-01 outnorm error after correction: -2.723149e-11 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: 9.665215e-06 matching v polynomial at r=6.000000e-01 l=1 eigenvalue correction: -7.167198e-04 matching v polynomial at r=7.500000e-01 l=2 eigenvalue correction: 1.455902e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.193513 -0.193541 -2.806577e-05 l=1 -1.668314 -1.668973 -6.588406e-04 l=2 -0.250304 -0.250184 1.197895e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.759845 0.759837 8.163147e-06 l=1 1.800 0.083050 0.082968 8.193287e-05 l=2 2.250 0.212215 0.212359 -1.438241e-04 truncating v[l=0] at i = 1043 truncating v[l=1] at i = 1043 truncating v[l=2] at i = 1043