PSGen-1.6.0

 PSgen arguments: 
 -element Zr -xc PBE -smooth_v -bound l=0:rc=1.70 -bound l=1:rc=1.30
 -bound l=2:rc=1.50

 Bound state(s): 
   l=0: rc = 1.7
   l=1: rc = 1.3
   l=2: rc = 1.5

 Zr Z=40  [Kr] 4d2 5s2
 xc = PBE scalar relativistic core = yes
 mmax = 2000 rmin = 2.500e-08 rmax = 49.467
 total charge: 40.000

 Full atom solution:

 Weighted sum of eigenvalues:     -2153.036948
 electron-nucleus energy:         -8664.720480
 Coulomb interaction energy:       1479.986907
 Exc-Vxc:                            34.492829
 Total energy:                    -3598.531026

  n     l     f     e[n,l]      r_peak
  -     -     -     ------      ------
  1     0  2.00 -655.061844    0.023906
  2     0  2.00  -90.765111    0.136942
  2     1  6.00  -80.938731    0.109364
  3     0  2.00  -14.875042    0.403867
  3     1  6.00  -11.673703    0.399565
  3     2 10.00   -6.420381    0.343938
  4     0  2.00   -2.003021    1.070127
  4     1  6.00   -1.192945    1.178392
  4     2  2.00   -0.132262    1.590392
  5     0  2.00   -0.163149    3.122386
 l=0 ic=169 rc: 1.700000
 l=1 ic=129 rc: 1.300000
 l=2 ic=149 rc: 1.500000
 dv: 8.692774
 eig: -0.163149 ae_eig: -0.163149 error: -1.151572e-08
 l = 0 ae_norm: 1.000002e+00
 l = 0 ps_norm: 1.000000e+00
 l=0 rctp=1.840000e+00
 r[icn]: 2.550000e+00
 ae_outnorm: 8.260352e-01
 ps_outnorm: 8.248394e-01
 dl = -4.691467e-02
 outnorm error after correction: -4.227729e-13
 dv: 2.751014e+00
 eig: -1.192945e+00 ae_eig: -1.192945e+00 error: 2.684907e-08
 l = 1 ae_norm: 9.999993e-01
 l = 1 ps_norm: 1.000000e+00
 l=1 rctp=4.600000e-01
 r[icn]: 1.960000e+00
 ae_outnorm: 1.212518e-01
 ps_outnorm: 9.492401e-02
 dl = -4.160394e-01
 outnorm error after correction: -7.238798e-10
 dv: 2.205091e-03
 eig: -1.322620e-01 ae_eig: -1.322620e-01 error: -3.444772e-12
 l = 2 ae_norm: 1.000000e+00
 l = 2 ps_norm: 1.000000e+00
 l=2 rctp=7.600000e-01
 r[icn]: 2.250000e+00
 ae_outnorm: 4.250570e-01
 ps_outnorm: 4.274036e-01
 dl = 2.346785e-02
 outnorm error after correction: -4.173328e-13
 integral of charge density: 1.000000e+01
 smooth_v
 matching v polynomial at r=8.500000e-01
 l=0 eigenvalue correction: 3.133861e-05
 matching v polynomial at r=6.500000e-01
 l=1 eigenvalue correction: 1.653906e-03
 matching v polynomial at r=7.500000e-01
 l=2 eigenvalue correction: 5.089016e-04

 bound states test:
 eigenvalue test:          AE        pseudo           error
 ----------------          --        ------           -----
 l=0                   -0.163149   -0.163171     -2.233451e-05
 l=1                   -1.192945   -1.192549      3.961023e-04
 l=2                   -0.132262   -0.132276     -1.421310e-05
 norm test:   rcn          AE        pseudo           error
 ----------   ---          --        ------           -----
 l=0         2.550      0.826035    0.825999      3.625624e-05
 l=1         1.960      0.121252    0.121473     -2.214239e-04
 l=2         2.250      0.425057    0.425225     -1.684588e-04
 truncating v[l=0] at i = 3344
 truncating v[l=1] at i = 3344
 truncating v[l=2] at i = 3344