PSGen-1.6.0 PSgen arguments: -element Eu -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 Eu Z=63 [Xe] 4f7 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.587e-08 rmax = 49.456 total charge: 63.000 Full atom solution: Weighted sum of eigenvalues: -6706.195544 electron-nucleus energy: -26432.796393 Coulomb interaction energy: 4212.148436 Exc-Vxc: 74.280648 Total energy: -10844.063332 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1777.618452 0.014169 2 0 2.00 -291.905774 0.079748 2 1 6.00 -260.059596 0.064786 3 0 2.00 -64.235131 0.227843 3 1 6.00 -54.326060 0.222914 3 2 10.00 -41.086079 0.183085 4 0 2.00 -12.752062 0.523085 4 1 6.00 -9.493173 0.546473 4 2 10.00 -4.954822 0.570907 4 3 7.00 -0.099889 0.589947 5 0 2.00 -1.641456 1.227457 5 1 6.00 -0.873711 1.399575 6 0 2.00 -0.133158 3.584459 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: 9.977902 eig: -0.133158 ae_eig: -0.133158 error: -5.988432e-12 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.100000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.762491e-01 ps_outnorm: 8.849661e-01 dl = 5.859272e-01 outnorm error after correction: 6.631629e-11 dv: 3.003602e+00 eig: -8.737110e-01 ae_eig: -8.737110e-01 error: 4.087665e-09 l = 1 ae_norm: 9.999973e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.300000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.380186e-01 ps_outnorm: 9.957765e-02 dl = -5.533709e-01 outnorm error after correction: 1.241676e-10 dv: -8.122944e+00 eig: -4.954822e+00 ae_eig: -4.954822e+00 error: -2.599814e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.600000e-01 r[icn]: 1.350000e+00 ae_outnorm: 1.299672e-02 ps_outnorm: 1.950925e-02 dl = 5.871591e-01 outnorm error after correction: -5.486858e-11 dv: -1.194638e+01 eig: -9.988896e-02 ae_eig: -9.988905e-02 error: 8.805593e-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: 2.466470e-01 ps_outnorm: 3.422426e-01 dl = 1.169852e+00 outnorm error after correction: -1.301384e-09 integral of charge density: 2.500000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 1.012884e-05 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.719506e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 2.903399e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 1.034542e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.133158 -0.133098 5.927817e-05 l=1 -0.873711 -0.874075 -3.637654e-04 l=2 -4.954822 -4.930638 2.418390e-02 l=3 -0.099889 -0.100376 -4.867788e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.876249 0.876549 -3.002856e-04 l=1 2.250 0.138019 0.137598 4.205963e-04 l=2 1.350 0.012997 0.013203 -2.060368e-04 l=3 1.210 0.246647 0.245928 7.194275e-04 truncating v[l=0] at i = 3619 truncating v[l=1] at i = 3619 truncating v[l=2] at i = 3619 truncating v[l=3] at i = 3619