PSGen-1.6.0

 PSgen arguments: 
 -element Sc -xc PBE -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 = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 4.762e-08 rmax = 49.483
 total charge: 21.000

 Full atom solution:

 Weighted sum of eigenvalues:      -455.551358
 electron-nucleus energy:         -1815.003562
 Coulomb interaction energy:        319.959193
 Exc-Vxc:                            11.454146
 Total energy:                     -764.056405

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00 -161.596738    0.047519
  2     0  2.00  -17.431267    0.280662
  2     1  6.00  -14.268282    0.230400
  3     0  2.00   -2.022648    0.926620
  3     1  6.00   -1.235680    0.965926
  3     2  1.00   -0.118824    1.094136
  4     0  2.00   -0.153727    3.091225
 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: 4.635710
 eig: -0.153727 ae_eig: -0.153727 error: 6.828564e-09
 l = 0 ae_norm: 1.000001e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=1.660000e+00
 r[icn]: 2.700000e+00
 ae_outnorm: 7.658367e-01
 ps_outnorm: 7.415167e-01
 dl = -5.152237e-01
 outnorm error after correction: -2.482171e-10
 dv: 3.606851e-01
 eig: -1.235680e+00 ae_eig: -1.235680e+00 error: 1.445510e-12
 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: 1.006672e-01
 ps_outnorm: 9.494209e-02
 dl = -9.702252e-02
 outnorm error after correction: -7.556733e-13
 rmch=3.500000e+00
 r[imch]=3.490000e+00
 u_scatt_ae[l=2] at rmch: 4.084440e-01
 u_scatt_pseudo[l=2] at imch: 4.084440e-01
 u_scatt_ae[l=2] at imch: 4.084440e-01
 l = 2 ae_scat_norm: 9.944659e-01
 l = 2 ps_scat_norm: 7.916560e-01
 dl = 8.187603e-01
 scatt_norm error after correction: -1.052830e-09
 integral of charge density: 8.000000e+00
 smooth_v
 matching v polynomial at r=9.000000e-01
 l=0 eigenvalue correction: -7.196951e-06
 matching v polynomial at r=6.000000e-01
 l=1 eigenvalue correction: 6.826849e-03
 matching v polynomial at r=7.000000e-01
 l=2 eigenvalue correction: -2.182309e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.153727   -0.153785     -5.793697e-05
 l=1                   -1.235680   -1.233340      2.340199e-03
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         2.700      0.765837    0.765341      4.960389e-04
 l=1         1.800      0.100667    0.101394     -7.272021e-04

 scattering states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=2                   -0.140000   -0.142454     -2.453600e-03
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=2         3.500      0.994466    1.005707     -1.124095e-02
 truncating v[l=0] at i = 3386
 truncating v[l=1] at i = 3386
 truncating v[l=2] at i = 3386