PSGen-1.6.1 PSgen arguments: -element He -xc LDA -smooth_v -bound l=0:rc=0.5 -scat l=1:rc=0.8 Bound state(s): l=0: rc = 0.5 Scattering state(s): l=1: rc = 0.8, rmch = 2 He Z=2 1s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 5.000e-07 rmax = 49.542 total charge: 2.000 Full atom solution: Weighted sum of eigenvalues: -1.140414 electron-nucleus energy: -6.624125 Coulomb interaction energy: 1.995492 Exc-Vxc: 0.301515 Total energy: -2.834391 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -0.570207 0.568814 Energy of l=1 scattering state set to -0.570207 l=0 ic=49 rc: 0.500000 l=1 ic=79 rc: 0.800000 dv: -2.799625 eig: -0.570207 ae_eig: -0.570207 error: -4.239570e-09 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 7.500000e-01 ae_outnorm: 5.599698e-01 ps_outnorm: 5.765251e-01 dl = 1.254917e-01 outnorm error after correction: -1.028511e-12 rmch=2.000000e+00 r[imch]=1.990000e+00 u_scatt_ae[l=1] at rmch: 1.562759e+00 u_scatt_pseudo[l=1] at imch: 1.562759e+00 u_scatt_ae[l=1] at imch: 1.562759e+00 l = 1 ae_scat_norm: 9.201734e-01 l = 1 ps_scat_norm: 9.255144e-01 dl = -3.200218e-01 scatt_norm error after correction: -5.506207e-11 integral of charge density: 2.000000e+00 smooth_v matching v polynomial at r=2.500000e-01 l=0 eigenvalue correction: 2.085936e-04 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: -3.270257e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.570207 -0.570119 8.807504e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.750 0.559970 0.560056 -8.587479e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=1 -0.570207 -0.570248 -4.120044e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=1 2.000 0.920173 0.920182 -8.476436e-06 truncating v[l=0] at i = 513 truncating v[l=1] at i = 513