PSGen-1.6.1 PSgen arguments: -element U -xc LDA -smooth_v -bound l=0:rc=1.85 -bound l=1:rc=1.75 -bound l=2:rc=1.65 -bound l=3:rc=1.05 Bound state(s): l=0: rc = 1.85 l=1: rc = 1.75 l=2: rc = 1.65 l=3: rc = 1.05 U Z=92 [Rn] 5f3 6d1 7s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.087e-08 rmax = 49.447 total charge: 92.000 Full atom solution: Weighted sum of eigenvalues: -17704.595260 electron-nucleus energy: -70842.170562 Coulomb interaction energy: 10410.791176 Exc-Vxc: 150.270490 Total energy: -27965.115946 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4263.828611 0.008060 2 0 2.00 -797.272426 0.047792 2 1 6.00 -662.168509 0.040900 3 0 2.00 -201.284162 0.135990 3 1 6.00 -163.805670 0.139050 3 2 10.00 -131.359550 0.113817 4 0 2.00 -51.261693 0.302947 4 1 6.00 -39.024000 0.323859 4 2 10.00 -26.740495 0.327481 4 3 14.00 -13.710797 0.283386 5 0 2.00 -11.406550 0.631303 5 1 6.00 -7.613308 0.697783 5 2 10.00 -3.638251 0.788616 5 3 3.00 -0.128044 1.053129 6 0 2.00 -1.767083 1.345154 6 1 6.00 -0.858748 1.607215 6 2 1.00 -0.090922 2.398853 7 0 2.00 -0.161813 3.424583 l=0 ic=184 rc: 1.850000 l=1 ic=174 rc: 1.750000 l=2 ic=164 rc: 1.650000 l=3 ic=104 rc: 1.050000 dv: 11.120526 eig: -0.161813 ae_eig: -0.161813 error: -3.013287e-08 l = 0 ae_norm: 9.999958e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.120000e+00 r[icn]: 2.780000e+00 ae_outnorm: 8.389681e-01 ps_outnorm: 8.468580e-01 dl = 4.279398e-01 outnorm error after correction: -3.112171e-10 dv: 3.065126e+00 eig: -8.587477e-01 ae_eig: -8.587477e-01 error: -7.490943e-09 l = 1 ae_norm: 9.999965e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.900000e-01 r[icn]: 2.630000e+00 ae_outnorm: 1.005038e-01 ps_outnorm: 6.285690e-02 dl = -6.823029e-01 outnorm error after correction: -9.209179e-11 dv: 3.948338e+00 eig: -9.092168e-02 ae_eig: -9.092169e-02 error: 6.561463e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.800000e-01 r[icn]: 2.480000e+00 ae_outnorm: 6.713559e-01 ps_outnorm: 6.309872e-01 dl = -5.962031e-01 outnorm error after correction: -2.030057e-09 dv: -1.291944e+00 eig: -1.280439e-01 ae_eig: -1.280439e-01 error: 3.099690e-10 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=5.900000e-01 r[icn]: 1.580000e+00 ae_outnorm: 3.559635e-01 ps_outnorm: 3.737090e-01 dl = 1.990941e-01 outnorm error after correction: -1.110223e-14 integral of charge density: 1.200000e+01 smooth_v matching v polynomial at r=9.300000e-01 l=0 eigenvalue correction: 2.847185e-06 matching v polynomial at r=8.800000e-01 l=1 eigenvalue correction: -1.649543e-03 matching v polynomial at r=8.300000e-01 l=2 eigenvalue correction: -1.837839e-05 matching v polynomial at r=5.300000e-01 l=3 eigenvalue correction: 3.061427e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.161813 -0.161835 -2.212974e-05 l=1 -0.858748 -0.859748 -1.000618e-03 l=2 -0.090922 -0.090838 8.418252e-05 l=3 -0.128044 -0.126850 1.193972e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.780 0.838968 0.839055 -8.654232e-05 l=1 2.630 0.100504 0.100121 3.832508e-04 l=2 2.480 0.671356 0.671735 -3.795008e-04 l=3 1.580 0.355964 0.356742 -7.787185e-04 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