PSGen-1.6.1 PSgen arguments: -element F -xc LDA -smooth_v -bound l=0:rc=0.6 -bound l=1:rc=0.6 Bound state(s): l=0: rc = 0.6 l=1: rc = 0.6 F Z=9 1s2 2s2 2p5 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.111e-07 rmax = 49.504 total charge: 9.000 Full atom solution: Weighted sum of eigenvalues: -52.687258 electron-nucleus energy: -238.062605 Coulomb interaction energy: 49.567485 Exc-Vxc: 3.067962 Total energy: -99.186781 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -24.216526 0.114747 2 0 2.00 -1.089481 0.761720 2 1 5.00 -0.415049 0.696395 l=0 ic=59 rc: 0.600000 l=1 ic=59 rc: 0.600000 dv: 11.119784 eig: -1.089481 ae_eig: -1.089481 error: 9.542811e-08 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 9.000000e-01 ae_outnorm: 5.280671e-01 ps_outnorm: 4.808048e-01 dl = -3.946199e-01 outnorm error after correction: -2.086567e-09 dv: -4.363176e+00 eig: -4.150486e-01 ae_eig: -4.150486e-01 error: -4.262977e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=2.600000e-01 r[icn]: 9.000000e-01 ae_outnorm: 5.453416e-01 ps_outnorm: 5.704108e-01 dl = 2.439894e-01 outnorm error after correction: -2.660450e-11 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=3.000000e-01 l=0 eigenvalue correction: -5.696868e-04 matching v polynomial at r=3.000000e-01 l=1 eigenvalue correction: 3.180354e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -1.089481 -1.090238 -7.568712e-04 l=1 -0.415049 -0.414898 1.501391e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.900 0.528067 0.527786 2.809060e-04 l=1 0.900 0.545342 0.545495 -1.535337e-04 truncating v[l=0] at i = 703 truncating v[l=1] at i = 703