PSGen-1.6.0 PSgen arguments: -element U -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.087e-08 rmax = 49.447 total charge: 92.000 Full atom solution: Weighted sum of eigenvalues: -17713.584354 electron-nucleus energy: -70870.183184 Coulomb interaction energy: 10411.404163 Exc-Vxc: 145.925865 Total energy: -27979.062652 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4266.997853 0.008060 2 0 2.00 -797.812198 0.047792 2 1 6.00 -662.317379 0.040900 3 0 2.00 -201.432878 0.135990 3 1 6.00 -163.841382 0.139050 3 2 10.00 -131.354140 0.113817 4 0 2.00 -51.334078 0.302947 4 1 6.00 -39.061910 0.323859 4 2 10.00 -26.749632 0.327481 4 3 14.00 -13.699385 0.283386 5 0 2.00 -11.402966 0.631303 5 1 6.00 -7.615092 0.697783 5 2 10.00 -3.637396 0.788616 5 3 3.00 -0.122812 1.053129 6 0 2.00 -1.758778 1.345154 6 1 6.00 -0.854019 1.607215 6 2 1.00 -0.085465 2.398853 7 0 2.00 -0.155592 3.462893 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: 11.189260 eig: -0.155592 ae_eig: -0.155592 error: 2.166948e-09 l = 0 ae_norm: 9.999959e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.130000e+00 r[icn]: 2.780000e+00 ae_outnorm: 8.436170e-01 ps_outnorm: 8.515529e-01 dl = 4.425865e-01 outnorm error after correction: -3.715654e-10 dv: 3.063850e+00 eig: -8.540193e-01 ae_eig: -8.540193e-01 error: 1.084002e-08 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: 9.975022e-02 ps_outnorm: 6.254606e-02 dl = -6.806945e-01 outnorm error after correction: -2.082146e-10 dv: 3.937683e+00 eig: -8.546526e-02 ae_eig: -8.546526e-02 error: -3.157959e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.900000e-01 r[icn]: 2.480000e+00 ae_outnorm: 6.723636e-01 ps_outnorm: 6.322530e-01 dl = -5.930876e-01 outnorm error after correction: 5.562562e-11 dv: -1.238460e+00 eig: -1.228124e-01 ae_eig: -1.228124e-01 error: -7.752020e-11 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: 3.559468e-01 ps_outnorm: 3.730812e-01 dl = 1.915439e-01 outnorm error after correction: 6.751344e-11 integral of charge density: 1.200000e+01 smooth_v matching v polynomial at r=9.300000e-01 l=0 eigenvalue correction: 1.962133e-06 matching v polynomial at r=8.800000e-01 l=1 eigenvalue correction: 2.730986e-04 matching v polynomial at r=8.300000e-01 l=2 eigenvalue correction: 8.784373e-05 matching v polynomial at r=5.300000e-01 l=3 eigenvalue correction: -4.865414e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.155592 -0.155597 -4.738189e-06 l=1 -0.854019 -0.853815 2.047062e-04 l=2 -0.085465 -0.085397 6.787667e-05 l=3 -0.122812 -0.123387 -5.744509e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.780 0.843617 0.843616 1.463413e-06 l=1 2.630 0.099750 0.099832 -8.226911e-05 l=2 2.480 0.672364 0.672633 -2.696519e-04 l=3 1.580 0.355947 0.355474 4.732085e-04 truncating v[l=0] at i = 3977 truncating v[l=1] at i = 3977 truncating v[l=2] at i = 3977 truncating v[l=3] at i = 3977