PSGen-1.6.0 PSgen arguments: -element Pu -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.064e-08 rmax = 49.446 total charge: 94.000 Full atom solution: Weighted sum of eigenvalues: -18762.776286 electron-nucleus energy: -75204.718236 Coulomb interaction energy: 10959.954300 Exc-Vxc: 151.746925 Total energy: -29570.983661 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4498.653309 0.007730 2 0 2.00 -848.157881 0.046427 2 1 6.00 -698.548338 0.039725 3 0 2.00 -215.712371 0.132238 3 1 6.00 -174.431396 0.135216 3 2 10.00 -139.975393 0.110657 4 0 2.00 -55.740293 0.291552 4 1 6.00 -42.277772 0.315187 4 2 10.00 -29.193030 0.315187 4 3 14.00 -15.473656 0.272709 5 0 2.00 -12.563510 0.607987 5 1 6.00 -8.357889 0.672077 5 2 10.00 -4.049953 0.759654 5 3 5.00 -0.189367 0.970529 6 0 2.00 -1.911162 1.282065 6 1 6.00 -0.907187 1.532099 6 2 1.00 -0.080349 2.313239 7 0 2.00 -0.160809 3.340490 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: 23.405487 eig: -0.160809 ae_eig: -0.160809 error: 1.429241e-08 l = 0 ae_norm: 9.999949e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.040000e+00 r[icn]: 2.410000e+00 ae_outnorm: 9.037339e-01 ps_outnorm: 9.282722e-01 dl = 3.419236e+00 outnorm error after correction: 3.231294e-08 dv: 2.674435e+00 eig: -9.071871e-01 ae_eig: -9.071871e-01 error: -3.787144e-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: 7.891072e-02 ps_outnorm: 4.939363e-02 dl = -6.317302e-01 outnorm error after correction: 6.071640e-09 dv: 3.421526e+00 eig: -8.034879e-02 ae_eig: -8.034879e-02 error: 6.641357e-10 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: 6.470281e-01 ps_outnorm: 6.037961e-01 dl = -5.737970e-01 outnorm error after correction: -7.313916e-11 dv: -2.171265e+00 eig: -1.893668e-01 ae_eig: -1.893668e-01 error: -1.074472e-09 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=5.700000e-01 r[icn]: 1.580000e+00 ae_outnorm: 2.737493e-01 ps_outnorm: 2.978479e-01 dl = 2.853260e-01 outnorm error after correction: 2.348116e-11 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: 3.361455e-06 matching v polynomial at r=8.800000e-01 l=1 eigenvalue correction: -3.463661e-03 matching v polynomial at r=8.300000e-01 l=2 eigenvalue correction: -1.317978e-05 matching v polynomial at r=5.300000e-01 l=3 eigenvalue correction: -1.983591e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.160809 -0.160859 -4.983566e-05 l=1 -0.907187 -0.908873 -1.686057e-03 l=2 -0.080349 -0.080077 2.718893e-04 l=3 -0.189367 -0.188045 1.321494e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.903734 0.903897 -1.627332e-04 l=1 2.630 0.078911 0.078389 5.217448e-04 l=2 2.480 0.647028 0.648233 -1.204995e-03 l=3 1.580 0.273749 0.273989 -2.398710e-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