PSGen-1.6.0

 PSgen arguments: 
 -element Hg -xc PBE -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.10
 -bound l=2:rc=1.10

 Bound state(s): 
   l=0: rc = 1.3
   l=1: rc = 1.1
   l=2: rc = 1.1

 Hg Z=80  [Xe] 4f14 5d10 6s2
 xc = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 1.250e-08 rmax = 49.450
 total charge: 80.000

 Full atom solution:

 Weighted sum of eigenvalues:    -12131.697640
 electron-nucleus energy:        -48892.515376
 Coulomb interaction energy:       7605.392794
 Exc-Vxc:                           114.378494
 Total energy:                   -19622.711940

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00-3057.110029    0.010162
  2     0  2.00 -541.807889    0.058931
  2     1  6.00 -467.121432    0.048834
  3     0  2.00 -128.572348    0.166586
  3     1  6.00 -106.999010    0.164755
  3     2 10.00  -84.329247    0.135026
  4     0  2.00  -28.269628    0.373348
  4     1  6.00  -21.198521    0.394565
  4     2 10.00  -12.816109    0.398951
  4     3 14.00   -3.523794    0.365184
  5     0  2.00   -4.343127    0.818440
  5     1  6.00   -2.444413    0.924269
  5     2 10.00   -0.362364    1.152972
  6     0  2.00   -0.250516    2.189165
 l=0 ic=129 rc: 1.300000
 l=1 ic=109 rc: 1.100000
 l=2 ic=109 rc: 1.100000
 dv: 14.886976
 eig: -0.250516 ae_eig: -0.250516 error: -2.642586e-08
 l = 0 ae_norm: 9.999996e-01
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=1.280000e+00
 r[icn]: 1.960000e+00
 ae_outnorm: 7.675468e-01
 ps_outnorm: 7.401012e-01
 dl = -6.635827e-01
 outnorm error after correction: -1.366731e-10
 dv: 5.721508e+00
 eig: -2.444413e+00 ae_eig: -2.444413e+00 error: 2.209747e-08
 l = 1 ae_norm: 9.999888e-01
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=3.500000e-01
 r[icn]: 1.650000e+00
 ae_outnorm: 5.827563e-02
 ps_outnorm: 3.732474e-02
 dl = -5.617473e-01
 outnorm error after correction: 1.219361e-10
 dv: 3.615840e+00
 eig: -3.623639e-01 ae_eig: -3.623639e-01 error: -1.018215e-09
 l = 2 ae_norm: 1.000000e+00
 l = 2 ps_norm: 1.000000e+00
 l=2 rctp=5.400000e-01
 r[icn]: 1.650000e+00
 ae_outnorm: 3.295435e-01
 ps_outnorm: 2.967831e-01
 dl = -3.366665e-01
 outnorm error after correction: -4.889977e-12
 integral of charge density: 1.800000e+01
 smooth_v
 matching v polynomial at r=6.500000e-01
 l=0 eigenvalue correction: 5.054100e-05
 matching v polynomial at r=5.500000e-01
 l=1 eigenvalue correction: -1.898997e-03
 matching v polynomial at r=5.500000e-01
 l=2 eigenvalue correction: 2.204209e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.250516   -0.250567     -5.039555e-05
 l=1                   -2.444413   -2.446289     -1.875427e-03
 l=2                   -0.362364   -0.362244      1.194617e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         1.960      0.767547    0.767577     -3.032519e-05
 l=1         1.650      0.058276    0.058151      1.247532e-04
 l=2         1.650      0.329543    0.329720     -1.767367e-04
 truncating v[l=0] at i = 2646
 truncating v[l=1] at i = 2646
 truncating v[l=2] at i = 2646