PSGen-1.6.0 PSgen arguments: -element Er -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Er Z=68 [Xe] 4f12 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.471e-08 rmax = 49.454 total charge: 68.000 Full atom solution: Weighted sum of eigenvalues: -8051.489501 electron-nucleus energy: -32118.850390 Coulomb interaction energy: 5120.304568 Exc-Vxc: 85.425374 Total energy: -13086.368696 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2108.569797 0.012753 2 0 2.00 -354.227845 0.073005 2 1 6.00 -313.270930 0.059266 3 0 2.00 -79.368705 0.207062 3 1 6.00 -66.912307 0.202567 3 2 10.00 -51.332552 0.166259 4 0 2.00 -15.655545 0.471553 4 1 6.00 -11.559895 0.492713 4 2 10.00 -6.076586 0.509203 4 3 12.00 -0.115345 0.509203 5 0 2.00 -1.905937 1.109835 5 1 6.00 -0.969648 1.266040 6 0 2.00 -0.140822 3.362003 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 7.192017 eig: -0.140822 ae_eig: -0.140822 error: -9.396634e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.920000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.320139e-01 ps_outnorm: 8.236952e-01 dl = -3.072127e-01 outnorm error after correction: 2.004841e-12 dv: 2.957631e+00 eig: -9.696483e-01 ae_eig: -9.696483e-01 error: 3.052921e-09 l = 1 ae_norm: 9.999962e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.900000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.300337e-01 ps_outnorm: 9.559795e-02 dl = -5.073083e-01 outnorm error after correction: 4.021562e-10 dv: -1.248970e+01 eig: -6.076585e+00 ae_eig: -6.076586e+00 error: 7.384861e-07 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.500000e-01 r[icn]: 1.350000e+00 ae_outnorm: 5.054400e-03 ps_outnorm: 1.018544e-02 dl = 9.916302e-01 outnorm error after correction: 3.096802e-11 dv: -1.475750e+01 eig: -1.153461e-01 ae_eig: -1.153449e-01 error: -1.231539e-06 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.672554e-01 ps_outnorm: 2.751604e-01 dl = 1.542860e+00 outnorm error after correction: -1.145524e-09 integral of charge density: 3.000000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 5.654999e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -4.333000e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 4.945599e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.201312e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.140822 -0.140761 6.089857e-05 l=1 -0.969648 -0.971709 -2.061235e-03 l=2 -6.076586 -6.033051 4.353468e-02 l=3 -0.115345 -0.114231 1.114092e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.832014 0.832629 -6.147770e-04 l=1 2.100 0.130034 0.129034 9.992691e-04 l=2 1.350 0.005054 0.005183 -1.284473e-04 l=3 1.210 0.167255 0.167079 1.764858e-04 truncating v[l=0] at i = 3507 truncating v[l=1] at i = 3507 truncating v[l=2] at i = 3507 truncating v[l=3] at i = 3507