PSGen-1.6.0

 PSgen arguments: 
 -element Ir -xc PBE -smooth_v -bound l=0:rc=1.45 -bound l=1:rc=1.25
 -bound l=2:rc=1.30

 Bound state(s): 
   l=0: rc = 1.45
   l=1: rc = 1.25
   l=2: rc = 1.3

 Ir Z=77  [Xe] 4f14 5d7 6s2
 xc = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 1.299e-08 rmax = 49.451
 total charge: 77.000

 Full atom solution:

 Weighted sum of eigenvalues:    -10998.070027
 electron-nucleus energy:        -44243.311054
 Coulomb interaction energy:       6936.285416
 Exc-Vxc:                           106.805536
 Total energy:                   -17827.549908

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00-2798.048226    0.010778
  2     0  2.00 -489.465923    0.061629
  2     1  6.00 -425.161678    0.051087
  3     0  2.00 -114.482874    0.173900
  3     1  6.00  -95.683618    0.173900
  3     2 10.00  -75.010334    0.141006
  4     0  2.00  -24.423336    0.393515
  4     1  6.00  -18.259113    0.415839
  4     2 10.00  -10.693580    0.425119
  4     3 14.00   -2.285500    0.393515
  5     0  2.00   -3.600919    0.880705
  5     1  6.00   -2.010143    0.994376
  5     2  7.00   -0.262668    1.295914
  6     0  2.00   -0.232672    2.377806
 l=0 ic=144 rc: 1.450000
 l=1 ic=124 rc: 1.250000
 l=2 ic=129 rc: 1.300000
 dv: 10.967987
 eig: -0.232672 ae_eig: -0.232672 error: -5.713765e-09
 l = 0 ae_norm: 1.000001e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=1.360000e+00
 r[icn]: 2.180000e+00
 ae_outnorm: 7.433004e-01
 ps_outnorm: 7.094673e-01
 dl = -7.064170e-01
 outnorm error after correction: -1.057513e-09
 dv: 3.112705e+00
 eig: -2.010143e+00 ae_eig: -2.010143e+00 error: 3.079572e-09
 l = 1 ae_norm: 9.999911e-01
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=3.900000e-01
 r[icn]: 1.880000e+00
 ae_outnorm: 4.536166e-02
 ps_outnorm: 3.108843e-02
 dl = -4.605583e-01
 outnorm error after correction: 2.394142e-10
 dv: 1.226333e+00
 eig: -2.626682e-01 ae_eig: -2.626682e-01 error: 4.999328e-10
 l = 2 ae_norm: 1.000000e+00
 l = 2 ps_norm: 1.000000e+00
 l=2 rctp=6.300000e-01
 r[icn]: 1.960000e+00
 ae_outnorm: 3.004167e-01
 ps_outnorm: 2.821862e-01
 dl = -1.902397e-01
 outnorm error after correction: 3.097411e-12
 integral of charge density: 1.500000e+01
 smooth_v
 matching v polynomial at r=7.300000e-01
 l=0 eigenvalue correction: 2.775122e-05
 matching v polynomial at r=6.300000e-01
 l=1 eigenvalue correction: 3.126137e-03
 matching v polynomial at r=6.500000e-01
 l=2 eigenvalue correction: 6.241747e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.232672   -0.232681     -8.470744e-06
 l=1                   -2.010143   -2.008821      1.321963e-03
 l=2                   -0.262668   -0.262780     -1.113897e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         2.180      0.743300    0.743241      5.987127e-05
 l=1         1.880      0.045362    0.045493     -1.314534e-04
 l=2         1.960      0.300417    0.300389      2.755003e-05
 truncating v[l=0] at i = 2744
 truncating v[l=1] at i = 2744
 truncating v[l=2] at i = 2744