PSGen-1.6.0

 PSgen arguments: 
 -element I -xc PBE -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.30
 -scat l=2:rc=1.30

 Bound state(s): 
   l=0: rc = 1.3
   l=1: rc = 1.3
 Scattering state(s): 
   l=2: rc = 1.3, rmch = 3.25

 I Z=53  [Kr] 4d10 5s2 5p5
 xc = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 1.887e-08 rmax = 49.460
 total charge: 53.000

 Full atom solution:

 Weighted sum of eigenvalues:     -4357.698385
 electron-nucleus energy:        -17219.323225
 Coulomb interaction energy:       2813.987546
 Exc-Vxc:                            55.288971
 Total energy:                    -7116.396960

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00-1212.179155    0.017404
  2     0  2.00 -187.284610    0.098741
  2     1  6.00 -168.089820    0.079481
  3     0  2.00  -37.799890    0.282830
  3     1  6.00  -31.580509    0.276760
  3     2 10.00  -22.268858    0.230147
  4     0  2.00   -6.636737    0.673683
  4     1  6.00   -4.688085    0.711236
  4     2 10.00   -1.847710    0.775723
  5     0  2.00   -0.639713    1.694118
  5     1  5.00   -0.260404    2.015253

 Energy of l=2 scattering state set to -0.260404
 l=0 ic=129 rc: 1.300000
 l=1 ic=129 rc: 1.300000
 l=2 ic=129 rc: 1.300000
 dv: 10.458264
 eig: -0.639713 ae_eig: -0.639713 error: 2.473900e-07
 l = 0 ae_norm: 1.000014e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=2.900000e-01
 r[icn]: 1.960000e+00
 ae_outnorm: 4.562451e-01
 ps_outnorm: 3.567694e-01
 dl = -9.395515e-01
 outnorm error after correction: 5.990861e-09
 dv: 9.900180e+00
 eig: -2.604040e-01 ae_eig: -2.604039e-01 error: -4.680169e-09
 l = 1 ae_norm: 9.999994e-01
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=9.100000e-01
 r[icn]: 1.960000e+00
 ae_outnorm: 6.849317e-01
 ps_outnorm: 6.463926e-01
 dl = -6.602481e-01
 outnorm error after correction: -3.311117e-10
 rmch=3.250000e+00
 r[imch]=3.240000e+00
 u_scatt_ae[l=2] at rmch: 1.208343e+00
 u_scatt_pseudo[l=2] at imch: 1.208343e+00
 u_scatt_ae[l=2] at imch: 1.208343e+00
 l = 2 ae_scat_norm: 9.011634e-01
 l = 2 ps_scat_norm: 8.819379e-01
 dl = 2.720118e+00
 scatt_norm error after correction: 1.039621e-08
 integral of charge density: 7.000000e+00
 smooth_v
 matching v polynomial at r=6.500000e-01
 l=0 eigenvalue correction: -1.888828e-03
 matching v polynomial at r=6.500000e-01
 l=1 eigenvalue correction: -3.664328e-05
 matching v polynomial at r=6.500000e-01
 l=2 eigenvalue correction: 6.112982e-07

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.639713   -0.641567     -1.853381e-03
 l=1                   -0.260404   -0.260153      2.514141e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         1.960      0.456245    0.454061      2.184044e-03
 l=1         1.960      0.684932    0.685159     -2.272436e-04

 scattering states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=2                   -0.260404   -0.260290      1.136510e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=2         3.250      0.901163    0.901030      1.334743e-04
 truncating v[l=0] at i = 2605
 truncating v[l=1] at i = 2605
 truncating v[l=2] at i = 2605