PSGen-1.6.1

 PSgen arguments: 
 -element Ba -xc LDA -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 = LDA scalar relativistic core = yes
 mmax = 2000 rmin = 1.786e-08 rmax = 49.459
 total charge: 56.000

 Full atom solution:

 Weighted sum of eigenvalues:     -5033.143957
 electron-nucleus energy:        -19676.758529
 Coulomb interaction energy:       3158.599900
 Exc-Vxc:                            62.431617
 Total energy:                    -8129.312241

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00-1367.842177    0.016329
  2     0  2.00 -216.240188    0.092049
  2     1  6.00 -194.006041    0.074054
  3     0  2.00  -45.627499    0.264366
  3     1  6.00  -38.498809    0.258677
  3     2 10.00  -28.116924    0.212683
  4     0  2.00   -8.939457    0.624263
  4     1  6.00   -6.637502    0.652022
  4     2 10.00   -3.294563    0.688462
  5     0  2.00   -1.242090    1.458166
  5     1  6.00   -0.690977    1.661460
  6     0  2.00   -0.123141    4.053435

 Energy of l=2 scattering state set to -0.123141
 l=0 ic=249 rc: 2.500000
 l=1 ic=199 rc: 2.000000
 l=2 ic=199 rc: 2.000000
 dv: 3.304224
 eig: -0.123141 ae_eig: -0.123141 error: -9.181686e-10
 l = 0 ae_norm: 1.000002e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=2.250000e+00
 r[icn]: 3.750000e+00
 ae_outnorm: 7.116073e-01
 ps_outnorm: 6.752763e-01
 dl = -6.797857e-01
 outnorm error after correction: -6.113088e-11
 dv: 1.103234e+00
 eig: -6.909770e-01 ae_eig: -6.909770e-01 error: -3.848550e-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: 7.116760e-02
 ps_outnorm: 5.209554e-02
 dl = -4.302710e-01
 outnorm error after correction: 4.372318e-11
 rmch=5.000000e+00
 r[imch]=4.990000e+00
 u_scatt_ae[l=2] at rmch: 5.681460e-01
 u_scatt_pseudo[l=2] at imch: 5.681460e-01
 u_scatt_ae[l=2] at imch: 5.681460e-01
 l = 2 ae_scat_norm: 9.741441e-01
 l = 2 ps_scat_norm: 9.902603e-01
 dl = -1.131163e-01
 scatt_norm error after correction: 1.226130e-12
 integral of charge density: 8.000000e+00
 smooth_v
 matching v polynomial at r=1.250000e+00
 l=0 eigenvalue correction: -1.773667e-06
 matching v polynomial at r=1.000000e+00
 l=1 eigenvalue correction: -2.350036e-04
 matching v polynomial at r=1.000000e+00
 l=2 eigenvalue correction: 1.290475e-05

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.123141   -0.123136      5.011402e-06
 l=1                   -0.690977   -0.691038     -6.124682e-05
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         3.750      0.711607    0.711645     -3.753533e-05
 l=1         3.000      0.071168    0.071132      3.588798e-05

 scattering states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=2                   -0.123141   -0.123081      5.943704e-05
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=2         5.000      0.974144    0.973670      4.736818e-04
 truncating v[l=0] at i = 1572
 truncating v[l=1] at i = 1572
 truncating v[l=2] at i = 1572