PSGen-1.6.0

 PSgen arguments: 
 -element Ba -xc PBE -smooth_v -bound l=0:rc=2.50 -bound l=1:rc=2.00
 -scat l=2:rc=2.00

 Bound state(s): 
   l=0: rc = 2.5
   l=1: rc = 2
 Scattering state(s): 
   l=2: rc = 2, rmch = 5

 Ba Z=56  [Xe] 6s2
 xc = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 1.786e-08 rmax = 49.459
 total charge: 56.000

 Full atom solution:

 Weighted sum of eigenvalues:     -5037.072191
 electron-nucleus energy:        -19685.762198
 Coulomb interaction energy:       3158.885138
 Exc-Vxc:                            60.392530
 Total energy:                    -8135.564799

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00-1369.292677    0.016329
  2     0  2.00 -216.429857    0.092049
  2     1  6.00 -194.068435    0.074054
  3     0  2.00  -45.685313    0.264366
  3     1  6.00  -38.517490    0.258677
  3     2 10.00  -28.110433    0.215009
  4     0  2.00   -8.963201    0.624263
  4     1  6.00   -6.651533    0.652022
  4     2 10.00   -3.295725    0.688462
  5     0  2.00   -1.237518    1.458166
  5     1  6.00   -0.688554    1.661460
  6     0  2.00   -0.118700    4.142575

 Energy of l=2 scattering state set to -0.118700
 l=0 ic=249 rc: 2.500000
 l=1 ic=199 rc: 2.000000
 l=2 ic=199 rc: 2.000000
 dv: 3.343447
 eig: -0.118700 ae_eig: -0.118700 error: -9.934399e-11
 l = 0 ae_norm: 1.000002e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=2.280000e+00
 r[icn]: 3.750000e+00
 ae_outnorm: 7.268363e-01
 ps_outnorm: 6.902711e-01
 dl = -7.000892e-01
 outnorm error after correction: -1.361250e-09
 dv: 1.149110e+00
 eig: -6.885537e-01 ae_eig: -6.885537e-01 error: -3.230435e-10
 l = 1 ae_norm: 9.999986e-01
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=6.500000e-01
 r[icn]: 3.000000e+00
 ae_outnorm: 6.974675e-02
 ps_outnorm: 5.066738e-02
 dl = -4.389060e-01
 outnorm error after correction: -4.643343e-10
 rmch=5.000000e+00
 r[imch]=4.990000e+00
 u_scatt_ae[l=2] at rmch: 5.739053e-01
 u_scatt_pseudo[l=2] at imch: 5.739053e-01
 u_scatt_ae[l=2] at imch: 5.739053e-01
 l = 2 ae_scat_norm: 9.736157e-01
 l = 2 ps_scat_norm: 9.952206e-01
 dl = -1.493524e-01
 scatt_norm error after correction: 5.949907e-12
 integral of charge density: 8.000000e+00
 smooth_v
 matching v polynomial at r=1.250000e+00
 l=0 eigenvalue correction: 2.056376e-06
 matching v polynomial at r=1.000000e+00
 l=1 eigenvalue correction: 2.120210e-03
 matching v polynomial at r=1.000000e+00
 l=2 eigenvalue correction: 1.064379e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.118700   -0.118734     -3.363371e-05
 l=1                   -0.688554   -0.688067      4.863752e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         3.750      0.726836    0.726404      4.322777e-04
 l=1         3.000      0.069747    0.070057     -3.107224e-04

 scattering states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=2                   -0.118700   -0.119006     -3.060653e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=2         5.000      0.973616    0.976096     -2.480513e-03
 truncating v[l=0] at i = 3830
 truncating v[l=1] at i = 3830
 truncating v[l=2] at i = 3830