PSGen-1.6.0

 PSgen arguments: 
 -element Ca -xc PBE -smooth_v -bound l=0:rc=1.6 -bound l=1:rc=0.8
 -scat l=2:rc=1.2:rmch=5.0

 Bound state(s): 
   l=0: rc = 1.6
   l=1: rc = 0.8
 Scattering state(s): 
   l=2: rc = 1.2, rmch = 5

 Ca Z=20  [Ar] 4s2
 xc = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 5.000e-08 rmax = 49.485
 total charge: 20.000

 Full atom solution:

 Weighted sum of eigenvalues:      -404.454093
 electron-nucleus energy:         -1615.747706
 Coulomb interaction energy:        286.453688
 Exc-Vxc:                            10.582611
 Total energy:                     -680.325170

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00 -145.138129    0.049828
  2     0  2.00  -15.227845    0.299206
  2     1  6.00  -12.301412    0.245737
  3     0  2.00   -1.730591    0.985077
  3     1  6.00   -1.029278    1.048262
  4     0  2.00   -0.138412    3.380415

 Energy of l=2 scattering state set to -0.138412
 l=0 ic=159 rc: 1.600000
 l=1 ic=79 rc: 0.800000
 l=2 ic=119 rc: 1.200000
 dv: 9.953776
 eig: -0.138412 ae_eig: -0.138412 error: -3.541164e-10
 l = 0 ae_norm: 1.000001e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=1.870000e+00
 r[icn]: 2.410000e+00
 ae_outnorm: 8.904158e-01
 ps_outnorm: 9.018499e-01
 dl = 8.518136e-01
 outnorm error after correction: -2.949276e-10
 dv: 8.618984e+00
 eig: -1.029278e+00 ae_eig: -1.029278e+00 error: 1.718906e-08
 l = 1 ae_norm: 1.000000e+00
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=4.200000e-01
 r[icn]: 1.210000e+00
 ae_outnorm: 4.924637e-01
 ps_outnorm: 4.642603e-01
 dl = -3.177081e-01
 outnorm error after correction: 4.122827e-10
 rmch=5.000000e+00
 r[imch]=4.990000e+00
 u_scatt_ae[l=2] at rmch: 7.166640e-01
 u_scatt_pseudo[l=2] at imch: 7.166640e-01
 u_scatt_ae[l=2] at imch: 7.166640e-01
 l = 2 ae_scat_norm: 9.734148e-01
 l = 2 ps_scat_norm: 9.288794e-01
 dl = 6.756494e-01
 scatt_norm error after correction: 1.552988e-10
 integral of charge density: 8.000000e+00
 smooth_v
 matching v polynomial at r=8.000000e-01
 l=0 eigenvalue correction: -1.323867e-06
 matching v polynomial at r=4.000000e-01
 l=1 eigenvalue correction: -5.764759e-04
 matching v polynomial at r=6.000000e-01
 l=2 eigenvalue correction: 3.396180e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.138412   -0.138408      4.341924e-06
 l=1                   -1.029278   -1.029456     -1.777294e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         2.410      0.890416    0.890444     -2.823426e-05
 l=1         1.210      0.492464    0.492247      2.171613e-04

 scattering states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=2                   -0.138412   -0.137983      4.289362e-04
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=2         5.000      0.973415    0.967161      6.253872e-03
 truncating v[l=0] at i = 1585
 truncating v[l=1] at i = 1585
 truncating v[l=2] at i = 1585