PSGen-1.6.1 PSgen arguments: -element Sm -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.613e-08 rmax = 49.457 total charge: 62.000 Full atom solution: Weighted sum of eigenvalues: -6448.586303 electron-nucleus energy: -25374.362309 Coulomb interaction energy: 4045.940593 Exc-Vxc: 74.527313 Total energy: -10419.999582 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1713.802492 0.014411 2 0 2.00 -280.091549 0.081895 2 1 6.00 -249.962557 0.065818 3 0 2.00 -61.347297 0.233798 3 1 6.00 -51.928757 0.228744 3 2 10.00 -39.148820 0.185858 4 0 2.00 -12.171461 0.536429 4 1 6.00 -9.074252 0.560396 4 2 10.00 -4.728697 0.585434 4 3 6.00 -0.097951 0.611590 5 0 2.00 -1.594424 1.244314 5 1 6.00 -0.856955 1.418659 6 0 2.00 -0.136924 3.591376 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: 10.771509 eig: -0.136924 ae_eig: -0.136924 error: 4.099280e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.130000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.777450e-01 ps_outnorm: 8.902392e-01 dl = 9.194554e-01 outnorm error after correction: 4.152590e-10 dv: 3.259604e+00 eig: -8.569551e-01 ae_eig: -8.569551e-01 error: 5.652318e-09 l = 1 ae_norm: 9.999975e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.300000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.521750e-01 ps_outnorm: 1.092199e-01 dl = -5.816390e-01 outnorm error after correction: 1.434417e-10 dv: -7.335969e+00 eig: -4.728697e+00 ae_eig: -4.728697e+00 error: 9.573379e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.700000e-01 r[icn]: 1.350000e+00 ae_outnorm: 1.586612e-02 ps_outnorm: 2.270387e-02 dl = 5.267188e-01 outnorm error after correction: -2.564054e-11 dv: -1.145651e+01 eig: -9.795106e-02 ae_eig: -9.795091e-02 error: -1.549799e-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: 2.688892e-01 ps_outnorm: 3.619871e-01 dl = 1.114743e+00 outnorm error after correction: 3.801861e-09 integral of charge density: 2.400000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -2.005534e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -2.935075e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 2.036573e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.347356e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.136924 -0.136941 -1.719582e-05 l=1 -0.856955 -0.858815 -1.860295e-03 l=2 -4.728697 -4.723832 4.864981e-03 l=3 -0.097951 -0.095485 2.466391e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.877745 0.877849 -1.043039e-04 l=1 2.250 0.152175 0.151236 9.394618e-04 l=2 1.350 0.015866 0.015899 -3.301660e-05 l=3 1.210 0.268889 0.269778 -8.885677e-04 truncating v[l=0] at i = 1404 truncating v[l=1] at i = 1404 truncating v[l=2] at i = 1404 truncating v[l=3] at i = 1404