PSGen-1.6.0 PSgen arguments: -element F -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.111e-07 rmax = 49.504 total charge: 9.000 Full atom solution: Weighted sum of eigenvalues: -52.996372 electron-nucleus energy: -238.862461 Coulomb interaction energy: 49.669953 Exc-Vxc: 2.921949 Total energy: -99.744375 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -24.378537 0.113609 2 0 2.00 -1.098790 0.761720 2 1 5.00 -0.408344 0.703368 l=0 ic=59 rc: 0.600000 l=1 ic=59 rc: 0.600000 dv: 11.048495 eig: -1.098790 ae_eig: -1.098790 error: -4.438067e-07 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: 5.229845e-01 ps_outnorm: 4.758230e-01 dl = -3.937121e-01 outnorm error after correction: 3.313194e-11 dv: -4.283399e+00 eig: -4.083435e-01 ae_eig: -4.083435e-01 error: -3.431548e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=2.700000e-01 r[icn]: 9.000000e-01 ae_outnorm: 5.455311e-01 ps_outnorm: 5.702582e-01 dl = 2.418525e-01 outnorm error after correction: -3.066436e-13 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=3.000000e-01 l=0 eigenvalue correction: 2.965195e-03 matching v polynomial at r=3.000000e-01 l=1 eigenvalue correction: 2.714882e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -1.098790 -1.098514 2.755745e-04 l=1 -0.408344 -0.408246 9.763954e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.900 0.522985 0.523698 -7.131749e-04 l=1 0.900 0.545531 0.546237 -7.054084e-04 truncating v[l=0] at i = 2008 truncating v[l=1] at i = 2008