PSGen-1.6.1 PSgen arguments: -element Be -xc LDA -smooth_v -bound l=0:rc=1.5 -scat l=1:rc=1.5 Bound state(s): l=0: rc = 1.5 Scattering state(s): l=1: rc = 1.5, rmch = 3.75 Be Z=4 1s2 2s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.500e-07 rmax = 49.524 total charge: 4.000 Full atom solution: Weighted sum of eigenvalues: -8.124515 electron-nucleus energy: -33.368598 Coulomb interaction energy: 7.116900 Exc-Vxc: 0.792434 Total energy: -14.448982 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -3.856245 0.268311 2 0 2.00 -0.206013 2.034921 Energy of l=1 scattering state set to -0.206013 l=0 ic=149 rc: 1.500000 l=1 ic=149 rc: 1.500000 dv: 1.546354 eig: -0.206013 ae_eig: -0.206013 error: -2.293454e-10 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.250000e+00 ae_outnorm: 5.695521e-01 ps_outnorm: 5.303109e-01 dl = -3.589358e-01 outnorm error after correction: -1.431608e-10 rmch=3.750000e+00 r[imch]=3.740000e+00 u_scatt_ae[l=1] at rmch: 8.389294e-01 u_scatt_pseudo[l=1] at imch: 8.389294e-01 u_scatt_ae[l=1] at imch: 8.389294e-01 l = 1 ae_scat_norm: 9.767757e-01 l = 1 ps_scat_norm: 9.566184e-01 dl = 2.305590e-01 scatt_norm error after correction: -3.192957e-11 integral of charge density: 2.000000e+00 smooth_v matching v polynomial at r=7.500000e-01 l=0 eigenvalue correction: -8.426626e-05 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: 3.236611e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.206013 -0.206036 -2.285676e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.250 0.569552 0.569365 1.868387e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=1 -0.206013 -0.205953 5.943244e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=1 3.750 0.976776 0.976685 9.113789e-05 truncating v[l=0] at i = 1137 truncating v[l=1] at i = 1137