PSGen-1.6.0 PSgen arguments: -element He -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 5.000e-07 rmax = 49.542 total charge: 2.000 Full atom solution: Weighted sum of eigenvalues: -1.158619 electron-nucleus energy: -6.730045 Coulomb interaction energy: 2.026855 Exc-Vxc: 0.292400 Total energy: -2.893074 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -0.579309 0.558432 Energy of l=1 scattering state set to -0.579309 l=0 ic=49 rc: 0.500000 l=1 ic=79 rc: 0.800000 dv: -2.851093 eig: -0.579309 ae_eig: -0.579309 error: 4.296727e-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: 5.501605e-01 ps_outnorm: 5.671901e-01 dl = 1.276688e-01 outnorm error after correction: -8.867351e-13 rmch=2.000000e+00 r[imch]=1.990000e+00 u_scatt_ae[l=1] at rmch: 1.570663e+00 u_scatt_pseudo[l=1] at imch: 1.570663e+00 u_scatt_ae[l=1] at imch: 1.570663e+00 l = 1 ae_scat_norm: 9.193282e-01 l = 1 ps_scat_norm: 9.249240e-01 dl = -3.407701e-01 scatt_norm error after correction: -7.588374e-13 integral of charge density: 2.000000e+00 smooth_v matching v polynomial at r=2.500000e-01 l=0 eigenvalue correction: 7.849822e-04 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: -2.611123e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.579309 -0.578981 3.282199e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.750 0.550160 0.550481 -3.205102e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=1 -0.579309 -0.579440 -1.302061e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=1 2.000 0.919328 0.919354 -2.576946e-05 truncating v[l=0] at i = 1696 truncating v[l=1] at i = 1696