PSGen-1.6.0 PSgen arguments: -element Pm -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.50 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.5 l=2: rc = 0.9 l=3: rc = 0.8 Pm Z=61 [Xe] 4f5 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.639e-08 rmax = 49.457 total charge: 61.000 Full atom solution: Weighted sum of eigenvalues: -6205.512993 electron-nucleus energy: -24365.768075 Coulomb interaction energy: 3885.157070 Exc-Vxc: 70.104181 Total energy: -10020.565882 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1654.620421 0.014658 2 0 2.00 -269.018949 0.083190 2 1 6.00 -240.227706 0.067604 3 0 2.00 -58.664093 0.237310 3 1 6.00 -49.625140 0.232184 3 2 10.00 -37.242346 0.190754 4 0 2.00 -11.664102 0.550126 4 1 6.00 -8.698531 0.574686 4 2 10.00 -4.511319 0.600343 4 3 5.00 -0.079148 0.634030 5 0 2.00 -1.538821 1.289288 5 1 6.00 -0.833199 1.453829 6 0 2.00 -0.130188 3.718248 l=0 ic=179 rc: 1.800000 l=1 ic=149 rc: 1.500000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 11.843925 eig: -0.130188 ae_eig: -0.130188 error: -1.450354e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.170000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.921849e-01 ps_outnorm: 9.071826e-01 dl = 1.346515e+00 outnorm error after correction: 1.404150e-10 dv: 3.472747e+00 eig: -8.331993e-01 ae_eig: -8.331993e-01 error: 5.834169e-09 l = 1 ae_norm: 9.999977e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.500000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.637785e-01 ps_outnorm: 1.181354e-01 dl = -6.006273e-01 outnorm error after correction: 2.159885e-09 dv: -6.404811e+00 eig: -4.511319e+00 ae_eig: -4.511319e+00 error: 2.565512e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.700000e-01 r[icn]: 1.350000e+00 ae_outnorm: 1.914827e-02 ps_outnorm: 2.589905e-02 dl = 4.475626e-01 outnorm error after correction: -1.615826e-13 dv: -1.076482e+01 eig: -7.914764e-02 ae_eig: -7.914755e-02 error: -8.932735e-08 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.400000e-01 r[icn]: 1.210000e+00 ae_outnorm: 2.965640e-01 ps_outnorm: 3.854315e-01 dl = 1.031968e+00 outnorm error after correction: -1.478678e-09 integral of charge density: 2.300000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 3.203601e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.310906e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 2.040091e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 6.777405e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.130188 -0.130136 5.166039e-05 l=1 -0.833199 -0.833457 -2.581739e-04 l=2 -4.511319 -4.494607 1.671178e-02 l=3 -0.079148 -0.079627 -4.795765e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.892185 0.892405 -2.199246e-04 l=1 2.250 0.163778 0.163380 3.982680e-04 l=2 1.350 0.019148 0.019368 -2.193830e-04 l=3 1.210 0.296564 0.295792 7.722516e-04 truncating v[l=0] at i = 3705 truncating v[l=1] at i = 3705 truncating v[l=2] at i = 3705 truncating v[l=3] at i = 3705