PSGen-1.6.1

 PSgen arguments: 
 -element Sc -xc LDA -smooth_v -bound l=0:rc=1.8 -bound l=1:rc=1.2
 -scat l=2:rc=1.4:e=-0.14

 Bound state(s): 
   l=0: rc = 1.8
   l=1: rc = 1.2
 Scattering state(s): 
   l=2: rc = 1.4, rmch = 3.5, e = -0.14

 Sc Z=21  [Ar] 3d1 4s2
 xc = LDA scalar relativistic core = yes
 mmax = 2000 rmin = 4.762e-08 rmax = 49.483
 total charge: 21.000

 Full atom solution:

 Weighted sum of eigenvalues:      -454.488611
 electron-nucleus energy:         -1812.688242
 Coulomb interaction energy:        319.809945
 Exc-Vxc:                            11.981419
 Total energy:                     -762.317137

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00 -161.152081    0.047519
  2     0  2.00  -17.381017    0.283592
  2     1  6.00  -14.259976    0.230400
  3     0  2.00   -2.010420    0.917046
  3     1  6.00   -1.233332    0.965926
  3     2  1.00   -0.125849    1.094136
  4     0  2.00   -0.157939    3.059286
 l=2:  setting eigenvalue to e = -0.140000

 Energy of l=2 scattering state set to -0.140000
 l=0 ic=179 rc: 1.800000
 l=1 ic=119 rc: 1.200000
 l=2 ic=139 rc: 1.400000
 dv: 4.657743
 eig: -0.157939 ae_eig: -0.157939 error: -1.282559e-10
 l = 0 ae_norm: 1.000001e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=1.640000e+00
 r[icn]: 2.700000e+00
 ae_outnorm: 7.570468e-01
 ps_outnorm: 7.331133e-01
 dl = -4.973156e-01
 outnorm error after correction: 7.517675e-10
 dv: 2.654664e-01
 eig: -1.233332e+00 ae_eig: -1.233332e+00 error: -5.041012e-11
 l = 1 ae_norm: 1.000000e+00
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=4.100000e-01
 r[icn]: 1.800000e+00
 ae_outnorm: 1.028607e-01
 ps_outnorm: 9.780454e-02
 dl = -8.425309e-02
 outnorm error after correction: -6.369905e-14
 rmch=3.500000e+00
 r[imch]=3.490000e+00
 u_scatt_ae[l=2] at rmch: 3.710408e-01
 u_scatt_pseudo[l=2] at imch: 3.710408e-01
 u_scatt_ae[l=2] at imch: 3.710408e-01
 l = 2 ae_scat_norm: 9.954443e-01
 l = 2 ps_scat_norm: 7.824683e-01
 dl = 8.445183e-01
 scatt_norm error after correction: 3.197738e-09
 integral of charge density: 8.000000e+00
 smooth_v
 matching v polynomial at r=9.000000e-01
 l=0 eigenvalue correction: 1.121720e-05
 matching v polynomial at r=6.000000e-01
 l=1 eigenvalue correction: 7.970999e-04
 matching v polynomial at r=7.000000e-01
 l=2 eigenvalue correction: 1.688817e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.157939   -0.157946     -6.652734e-06
 l=1                   -1.233332   -1.233082      2.492723e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         2.700      0.757047    0.757029      1.730520e-05
 l=1         1.800      0.102861    0.102946     -8.518149e-05

 scattering states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=2                   -0.140000   -0.140116     -1.164378e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=2         3.500      0.995444    0.995796     -3.515446e-04
 truncating v[l=0] at i = 2787
 truncating v[l=1] at i = 2787
 truncating v[l=2] at i = 2787