PSGen-1.6.0 PSgen arguments: -element Tm -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.449e-08 rmax = 49.454 total charge: 69.000 Full atom solution: Weighted sum of eigenvalues: -8337.280906 electron-nucleus energy: -33349.337929 Coulomb interaction energy: 5317.965079 Exc-Vxc: 87.776513 Total energy: -13567.469472 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2178.935872 0.012544 2 0 2.00 -367.616342 0.071110 2 1 6.00 -324.549765 0.058357 3 0 2.00 -82.619893 0.201826 3 1 6.00 -69.581325 0.199622 3 2 10.00 -53.496517 0.162031 4 0 2.00 -16.275066 0.459881 4 1 6.00 -11.991719 0.480531 4 2 10.00 -6.306562 0.496624 4 3 13.00 -0.113737 0.491201 5 0 2.00 -1.961627 1.082980 5 1 6.00 -0.988704 1.249155 6 0 2.00 -0.142425 3.319322 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: 6.817355 eig: -0.142425 ae_eig: -0.142425 error: 1.158764e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.890000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.224328e-01 ps_outnorm: 8.104472e-01 dl = -3.992350e-01 outnorm error after correction: -5.843850e-10 dv: 2.721631e+00 eig: -9.887037e-01 ae_eig: -9.887037e-01 error: -7.286888e-10 l = 1 ae_norm: 9.999960e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.800000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.209792e-01 ps_outnorm: 8.954607e-02 dl = -4.832375e-01 outnorm error after correction: -5.985891e-11 dv: -1.337078e+01 eig: -6.306562e+00 ae_eig: -6.306562e+00 error: 3.770982e-07 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: 4.196395e-03 ps_outnorm: 9.011961e-03 dl = 1.082885e+00 outnorm error after correction: -2.818225e-10 dv: -1.529116e+01 eig: -1.137386e-01 ae_eig: -1.137375e-01 error: -1.126967e-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: 1.562112e-01 ps_outnorm: 2.661063e-01 dl = 1.622094e+00 outnorm error after correction: -6.903536e-09 integral of charge density: 3.100000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 7.094885e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -5.142874e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 5.250515e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.480830e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.142425 -0.142370 5.538537e-05 l=1 -0.988704 -0.991415 -2.710829e-03 l=2 -6.306562 -6.259826 4.673583e-02 l=3 -0.113737 -0.112037 1.700642e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.822433 0.823121 -6.882343e-04 l=1 2.100 0.120979 0.119852 1.126854e-03 l=2 1.350 0.004196 0.004308 -1.119251e-04 l=3 1.210 0.156211 0.156178 3.323980e-05 truncating v[l=0] at i = 3497 truncating v[l=1] at i = 3497 truncating v[l=2] at i = 3497 truncating v[l=3] at i = 3497