PSGen-1.6.1 PSgen arguments: -element Tm -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Tm Z=69 [Xe] 4f13 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.449e-08 rmax = 49.454 total charge: 69.000 Full atom solution: Weighted sum of eigenvalues: -8331.833875 electron-nucleus energy: -33336.210487 Coulomb interaction energy: 5317.720812 Exc-Vxc: 90.524487 Total energy: -13559.030200 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2176.997818 0.012544 2 0 2.00 -367.334297 0.071895 2 1 6.00 -324.453942 0.058357 3 0 2.00 -82.536269 0.201826 3 1 6.00 -69.553597 0.199622 3 2 10.00 -53.497857 0.162031 4 0 2.00 -16.236453 0.459881 4 1 6.00 -11.968292 0.480531 4 2 10.00 -6.300982 0.496624 4 3 13.00 -0.121882 0.491201 5 0 2.00 -1.967534 1.082980 5 1 6.00 -0.994092 1.249155 6 0 2.00 -0.148366 3.247219 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 6.790289 eig: -0.148366 ae_eig: -0.148366 error: 7.150126e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.880000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.134689e-01 ps_outnorm: 8.013510e-01 dl = -3.898109e-01 outnorm error after correction: -2.070966e-11 dv: 2.718122e+00 eig: -9.940921e-01 ae_eig: -9.940921e-01 error: -2.574778e-09 l = 1 ae_norm: 9.999959e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.800000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.224293e-01 ps_outnorm: 9.057515e-02 dl = -4.839071e-01 outnorm error after correction: 8.877573e-10 dv: -1.333786e+01 eig: -6.300980e+00 ae_eig: -6.300982e+00 error: 1.932941e-06 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.500000e-01 r[icn]: 1.350000e+00 ae_outnorm: 4.225167e-03 ps_outnorm: 9.078696e-03 dl = 1.086272e+00 outnorm error after correction: -3.100426e-10 dv: -1.531421e+01 eig: -1.218851e-01 ae_eig: -1.218823e-01 error: -2.757649e-06 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.560249e-01 ps_outnorm: 2.661374e-01 dl = 1.630460e+00 outnorm error after correction: 4.831806e-09 integral of charge density: 3.100000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 5.308986e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -7.422752e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 3.676714e-04 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.409996e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.148366 -0.148402 -3.635638e-05 l=1 -0.994092 -0.999534 -5.441666e-03 l=2 -6.300982 -6.293972 7.010274e-03 l=3 -0.121882 -0.116340 5.541989e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.813469 0.813848 -3.795066e-04 l=1 2.100 0.122429 0.120644 1.785609e-03 l=2 1.350 0.004225 0.004234 -8.841205e-06 l=3 1.210 0.156025 0.157146 -1.120917e-03 truncating v[l=0] at i = 1816 truncating v[l=1] at i = 1816 truncating v[l=2] at i = 1816 truncating v[l=3] at i = 1816