PSGen-1.6.0 PSgen arguments: -element Sm -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.50 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.5 l=2: rc = 0.9 l=3: rc = 0.8 Sm Z=62 [Xe] 4f6 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.613e-08 rmax = 49.457 total charge: 62.000 Full atom solution: Weighted sum of eigenvalues: -6453.272987 electron-nucleus energy: -25384.982902 Coulomb interaction energy: 4046.112026 Exc-Vxc: 72.172419 Total energy: -10427.212594 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1715.467565 0.014411 2 0 2.00 -280.322459 0.081895 2 1 6.00 -250.041813 0.065818 3 0 2.00 -61.417551 0.231257 3 1 6.00 -51.953138 0.228744 3 2 10.00 -39.146961 0.185858 4 0 2.00 -12.203969 0.536429 4 1 6.00 -9.094378 0.560396 4 2 10.00 -4.733319 0.585434 4 3 6.00 -0.090828 0.611590 5 0 2.00 -1.590156 1.257985 5 1 6.00 -0.853752 1.418659 6 0 2.00 -0.131669 3.670729 l=0 ic=179 rc: 1.800000 l=1 ic=149 rc: 1.500000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 10.829474 eig: -0.131669 ae_eig: -0.131669 error: -1.208385e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.140000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.843446e-01 ps_outnorm: 8.962297e-01 dl = 9.191025e-01 outnorm error after correction: -3.609668e-11 dv: 3.236401e+00 eig: -8.537518e-01 ae_eig: -8.537518e-01 error: -1.800570e-08 l = 1 ae_norm: 9.999975e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.400000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.501959e-01 ps_outnorm: 1.082082e-01 dl = -5.774147e-01 outnorm error after correction: 1.180397e-10 dv: -7.261865e+00 eig: -4.733319e+00 ae_eig: -4.733319e+00 error: -3.060649e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.600000e-01 r[icn]: 1.350000e+00 ae_outnorm: 1.576071e-02 ps_outnorm: 2.243251e-02 dl = 5.159163e-01 outnorm error after correction: -2.363353e-11 dv: -1.135888e+01 eig: -9.082741e-02 ae_eig: -9.082786e-02 error: 4.515761e-07 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.400000e-01 r[icn]: 1.210000e+00 ae_outnorm: 2.697229e-01 ps_outnorm: 3.621347e-01 dl = 1.100062e+00 outnorm error after correction: -5.192635e-09 integral of charge density: 2.400000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 6.014110e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.490908e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 2.463519e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 8.488710e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.131669 -0.131613 5.575583e-05 l=1 -0.853752 -0.854042 -2.900203e-04 l=2 -4.733319 -4.712980 2.033847e-02 l=3 -0.090828 -0.091342 -5.143514e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.884345 0.884602 -2.574027e-04 l=1 2.250 0.150196 0.149793 4.034173e-04 l=2 1.350 0.015761 0.015976 -2.149118e-04 l=3 1.210 0.269723 0.268963 7.594464e-04 truncating v[l=0] at i = 3646 truncating v[l=1] at i = 3646 truncating v[l=2] at i = 3646 truncating v[l=3] at i = 3646