PSGen-1.6.1 PSgen arguments: -element Al -xc LDA -smooth_v -bound l=0:rc=1.3 -bound l=1:rc=1.6 -scat l=2:rc=1.6 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.6 Scattering state(s): l=2: rc = 1.6, rmch = 4 Al Z=13 [Ne] 3s2 3p1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 7.692e-08 rmax = 49.495 total charge: 13.000 Full atom solution: Weighted sum of eigenvalues: -134.514398 electron-nucleus energy: -579.093007 Coulomb interaction energy: 112.858934 Exc-Vxc: 5.609569 Total energy: -241.763762 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -55.282092 0.077993 2 0 2.00 -3.950385 0.494347 2 1 6.00 -2.561849 0.424556 3 0 2.00 -0.287937 2.046144 3 1 1.00 -0.102472 2.610304 Energy of l=2 scattering state set to -0.102472 l=0 ic=129 rc: 1.300000 l=1 ic=159 rc: 1.600000 l=2 ic=159 rc: 1.600000 dv: 5.335877 eig: -0.287937 ae_eig: -0.287937 error: -1.540088e-08 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=9.200000e-01 r[icn]: 1.960000e+00 ae_outnorm: 6.897153e-01 ps_outnorm: 6.555434e-01 dl = -4.893574e-01 outnorm error after correction: 3.365010e-10 dv: 1.576103e+00 eig: -1.024724e-01 ae_eig: -1.024724e-01 error: -3.931233e-10 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=9.700000e-01 r[icn]: 2.410000e+00 ae_outnorm: 7.302279e-01 ps_outnorm: 7.162459e-01 dl = -2.361368e-01 outnorm error after correction: -4.456213e-12 rmch=4.000000e+00 r[imch]=3.990000e+00 u_scatt_ae[l=2] at rmch: 1.046539e+00 u_scatt_pseudo[l=2] at imch: 1.046539e+00 u_scatt_ae[l=2] at imch: 1.046539e+00 l = 2 ae_scat_norm: 9.184307e-01 l = 2 ps_scat_norm: 9.226929e-01 dl = -2.349929e-01 scatt_norm error after correction: -6.153633e-12 integral of charge density: 3.000000e+00 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: -3.415623e-05 matching v polynomial at r=8.000000e-01 l=1 eigenvalue correction: -4.427267e-06 matching v polynomial at r=8.000000e-01 l=2 eigenvalue correction: -2.306563e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.287937 -0.287954 -1.702091e-05 l=1 -0.102472 -0.102465 7.312450e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.689715 0.689650 6.543553e-05 l=1 2.410 0.730228 0.730232 -3.866452e-06 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.102472 -0.102463 9.534097e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.000 0.918431 0.918424 6.522199e-06 truncating v[l=0] at i = 1086 truncating v[l=1] at i = 1086 truncating v[l=2] at i = 1086