PSGen-1.6.1 PSgen arguments: -element Pu -xc LDA -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.75 -bound l=2:rc=1.65 -bound l=3:rc=1.05 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.75 l=2: rc = 1.65 l=3: rc = 1.05 Pu Z=94 [Rn] 5f5 6d1 7s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.064e-08 rmax = 49.446 total charge: 94.000 Full atom solution: Weighted sum of eigenvalues: -18753.382252 electron-nucleus energy: -75174.481314 Coulomb interaction energy: 10959.273446 Exc-Vxc: 156.258552 Total energy: -29556.397146 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4495.335834 0.007730 2 0 2.00 -847.583776 0.046427 2 1 6.00 -698.394760 0.039725 3 0 2.00 -215.554306 0.132238 3 1 6.00 -174.394434 0.135216 3 2 10.00 -139.981227 0.110657 4 0 2.00 -55.664909 0.291552 4 1 6.00 -42.239436 0.315187 4 2 10.00 -29.184444 0.315187 4 3 14.00 -15.485722 0.272709 5 0 2.00 -12.567840 0.601255 5 1 6.00 -8.355765 0.672077 5 2 10.00 -4.050155 0.759654 5 3 5.00 -0.194197 0.981397 6 0 2.00 -1.919368 1.282065 6 1 6.00 -0.912236 1.532099 6 2 1.00 -0.086328 2.313239 7 0 2.00 -0.167361 3.303498 l=0 ic=159 rc: 1.600000 l=1 ic=174 rc: 1.750000 l=2 ic=164 rc: 1.650000 l=3 ic=104 rc: 1.050000 dv: 23.257508 eig: -0.167361 ae_eig: -0.167361 error: -1.765023e-09 l = 0 ae_norm: 9.999948e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.040000e+00 r[icn]: 2.410000e+00 ae_outnorm: 9.007948e-01 ps_outnorm: 9.257788e-01 dl = 3.370430e+00 outnorm error after correction: -8.235919e-09 dv: 2.657264e+00 eig: -9.122364e-01 ae_eig: -9.122364e-01 error: 2.962823e-09 l = 1 ae_norm: 9.999964e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.700000e-01 r[icn]: 2.630000e+00 ae_outnorm: 7.959821e-02 ps_outnorm: 4.986802e-02 dl = -6.305241e-01 outnorm error after correction: 1.320993e-09 dv: 3.421750e+00 eig: -8.632783e-02 ae_eig: -8.632784e-02 error: 2.275205e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.400000e-01 r[icn]: 2.480000e+00 ae_outnorm: 6.445841e-01 ps_outnorm: 6.012371e-01 dl = -5.749191e-01 outnorm error after correction: -3.784139e-09 dv: -2.208941e+00 eig: -1.941966e-01 ae_eig: -1.941966e-01 error: -2.129627e-10 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=5.800000e-01 r[icn]: 1.580000e+00 ae_outnorm: 2.742170e-01 ps_outnorm: 2.987945e-01 dl = 2.914990e-01 outnorm error after correction: 1.375977e-10 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -8.694291e-07 matching v polynomial at r=8.800000e-01 l=1 eigenvalue correction: -1.347187e-03 matching v polynomial at r=8.300000e-01 l=2 eigenvalue correction: -2.049519e-05 matching v polynomial at r=5.300000e-01 l=3 eigenvalue correction: 6.552309e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.167361 -0.167373 -1.258939e-05 l=1 -0.912236 -0.913088 -8.512334e-04 l=2 -0.086328 -0.086267 6.057252e-05 l=3 -0.194197 -0.193199 9.972946e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.900795 0.900833 -3.774707e-05 l=1 2.630 0.079598 0.079349 2.495677e-04 l=2 2.480 0.644584 0.644846 -2.622414e-04 l=3 1.580 0.274217 0.274661 -4.442331e-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