PSGen-1.6.1

 PSgen arguments: 
 -element Hg -xc LDA -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 = LDA scalar relativistic core = yes
 mmax = 2000 rmin = 1.250e-08 rmax = 49.450
 total charge: 80.000

 Full atom solution:

 Weighted sum of eigenvalues:    -12125.284456
 electron-nucleus energy:        -48873.527531
 Coulomb interaction energy:       7604.517189
 Exc-Vxc:                           117.818003
 Total energy:                   -19611.983642

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00-3054.672679    0.010162
  2     0  2.00 -541.432701    0.058931
  2     1  6.00 -467.007030    0.048834
  3     0  2.00 -128.471387    0.166586
  3     1  6.00 -106.974962    0.164755
  3     2 10.00  -84.339164    0.135026
  4     0  2.00  -28.221951    0.373348
  4     1  6.00  -21.173302    0.394565
  4     2 10.00  -12.814227    0.398951
  4     3 14.00   -3.540215    0.365184
  5     0  2.00   -4.356983    0.818440
  5     1  6.00   -2.453364    0.924269
  5     2 10.00   -0.369984    1.152972
  6     0  2.00   -0.262171    2.189165
 l=0 ic=129 rc: 1.300000
 l=1 ic=109 rc: 1.100000
 l=2 ic=109 rc: 1.100000
 dv: 14.819779
 eig: -0.262171 ae_eig: -0.262171 error: -1.038089e-07
 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: 7.648477e-01
 ps_outnorm: 7.372291e-01
 dl = -6.630771e-01
 outnorm error after correction: -2.836155e-10
 dv: 5.693861e+00
 eig: -2.453364e+00 ae_eig: -2.453364e+00 error: 6.496221e-10
 l = 1 ae_norm: 9.999886e-01
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=3.500000e-01
 r[icn]: 1.650000e+00
 ae_outnorm: 5.819960e-02
 ps_outnorm: 3.727548e-02
 dl = -5.606466e-01
 outnorm error after correction: 1.224206e-10
 dv: 3.584030e+00
 eig: -3.699842e-01 ae_eig: -3.699842e-01 error: -5.020176e-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: 3.312914e-01
 ps_outnorm: 2.987108e-01
 dl = -3.338569e-01
 outnorm error after correction: -1.304339e-10
 integral of charge density: 1.800000e+01
 smooth_v
 matching v polynomial at r=6.500000e-01
 l=0 eigenvalue correction: -9.915023e-07
 matching v polynomial at r=5.500000e-01
 l=1 eigenvalue correction: -4.194955e-03
 matching v polynomial at r=5.500000e-01
 l=2 eigenvalue correction: -6.297565e-05

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.262171   -0.262254     -8.378742e-05
 l=1                   -2.453364   -2.456554     -3.189584e-03
 l=2                   -0.369984   -0.369725      2.595811e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         1.960      0.764848    0.764822      2.559931e-05
 l=1         1.650      0.058200    0.057963      2.369322e-04
 l=2         1.650      0.331291    0.331527     -2.360819e-04
 truncating v[l=0] at i = 964
 truncating v[l=1] at i = 964
 truncating v[l=2] at i = 964