PSGen-1.6.0 PSgen arguments: -element Lu -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 Lu Z=71 [Xe] 4f14 5d1 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.408e-08 rmax = 49.453 total charge: 71.000 Full atom solution: Weighted sum of eigenvalues: -8943.971744 electron-nucleus energy: -35890.546895 Coulomb interaction energy: 5711.843477 Exc-Vxc: 92.470710 Total energy: -14563.344512 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2324.268278 0.012007 2 0 2.00 -395.642231 0.068973 2 1 6.00 -348.027349 0.056588 3 0 2.00 -89.661803 0.193882 3 1 6.00 -75.375778 0.191762 3 2 10.00 -58.237789 0.157330 4 0 2.00 -17.849428 0.442253 4 1 6.00 -13.162822 0.462138 4 2 10.00 -7.052748 0.477636 4 3 14.00 -0.353672 0.467247 5 0 2.00 -2.243887 1.042629 5 1 6.00 -1.163545 1.189683 5 2 1.00 -0.064295 1.826672 6 0 2.00 -0.171229 3.062605 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: 6.117104 eig: -0.171229 ae_eig: -0.171229 error: -8.440068e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.710000e+00 r[icn]: 2.700000e+00 ae_outnorm: 7.596546e-01 ps_outnorm: 7.303859e-01 dl = -6.382922e-01 outnorm error after correction: 5.194973e-10 dv: 2.313818e+00 eig: -1.163545e+00 ae_eig: -1.163545e+00 error: 3.609307e-09 l = 1 ae_norm: 9.999952e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.700000e-01 r[icn]: 2.100000e+00 ae_outnorm: 8.991345e-02 ps_outnorm: 6.661595e-02 dl = -4.393053e-01 outnorm error after correction: 4.689653e-11 dv: 1.766613e+01 eig: -6.429524e-02 ae_eig: -6.429523e-02 error: -5.997206e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=8.400000e-01 r[icn]: 1.350000e+00 ae_outnorm: 9.014434e-01 ps_outnorm: 8.965067e-01 dl = -2.726356e-01 outnorm error after correction: 5.917489e-12 dv: -1.654376e+01 eig: -3.536711e-01 ae_eig: -3.536719e-01 error: 7.620685e-07 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.200000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.102659e-01 ps_outnorm: 2.094097e-01 dl = 1.794714e+00 outnorm error after correction: 2.120813e-08 integral of charge density: 2.300000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 1.637804e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -2.112488e-04 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 2.155997e-05 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: -1.936137e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.171229 -0.171239 -9.883040e-06 l=1 -1.163545 -1.163398 1.471459e-04 l=2 -0.064295 -0.064266 2.946097e-05 l=3 -0.353672 -0.354069 -3.970060e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.759655 0.759703 -4.873063e-05 l=1 2.100 0.089913 0.089942 -2.836650e-05 l=2 1.350 0.901443 0.901538 -9.422127e-05 l=3 1.210 0.110266 0.110173 9.326181e-05 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999 truncating v[l=3] at i = 3999