PSGen-1.6.0 PSgen arguments: -element At -xc PBE -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.40 -scat l=2:rc=1.70 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.4 Scattering state(s): l=2: rc = 1.7, rmch = 4.25 At Z=85 [Xe] 4f14 5d10 6s2 6p5 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.176e-08 rmax = 49.449 total charge: 85.000 Full atom solution: Weighted sum of eigenvalues: -14276.530141 electron-nucleus energy: -57319.515104 Coulomb interaction energy: 8718.479510 Exc-Vxc: 127.083446 Total energy: -22867.926204 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3525.908067 0.009289 2 0 2.00 -639.199724 0.054129 2 1 6.00 -543.429193 0.045331 3 0 2.00 -155.956957 0.151756 3 1 6.00 -128.797052 0.153448 3 2 10.00 -102.419229 0.125691 4 0 2.00 -36.733026 0.340865 4 1 6.00 -27.841905 0.360291 4 2 10.00 -17.958939 0.368368 4 3 14.00 -7.147425 0.326081 5 0 2.00 -6.854673 0.732423 5 1 6.00 -4.293371 0.818284 5 2 10.00 -1.456145 0.955658 6 0 2.00 -0.711989 1.700751 6 1 5.00 -0.245013 2.170466 Energy of l=2 scattering state set to -0.245013 l=0 ic=159 rc: 1.600000 l=1 ic=139 rc: 1.400000 l=2 ic=169 rc: 1.700000 dv: 6.138542 eig: -0.711989 ae_eig: -0.711989 error: 3.068517e-09 l = 0 ae_norm: 9.999918e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 2.194417e-01 ps_outnorm: 1.194468e-01 dl = -9.742736e-01 outnorm error after correction: 1.844864e-08 dv: 1.015215e+01 eig: -2.450132e-01 ae_eig: -2.450132e-01 error: 1.795561e-08 l = 1 ae_norm: 9.999985e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=9.800000e-01 r[icn]: 2.100000e+00 ae_outnorm: 6.855198e-01 ps_outnorm: 6.406198e-01 dl = -7.626294e-01 outnorm error after correction: 6.041898e-10 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.164282e+00 u_scatt_pseudo[l=2] at imch: 1.164282e+00 u_scatt_ae[l=2] at imch: 1.164282e+00 l = 2 ae_scat_norm: 9.229186e-01 l = 2 ps_scat_norm: 9.179946e-01 dl = 6.957288e-01 scatt_norm error after correction: -2.042400e-11 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -7.898827e-03 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -6.307567e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -3.181606e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.711989 -0.721403 -9.413888e-03 l=1 -0.245013 -0.244081 9.321957e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.219442 0.212535 6.906985e-03 l=1 2.100 0.685520 0.686761 -1.240924e-03 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.245013 -0.245224 -2.106603e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.922919 0.922563 3.559517e-04 truncating v[l=0] at i = 2700 truncating v[l=1] at i = 2700 truncating v[l=2] at i = 2700