PSGen-1.6.0 PSgen arguments: -element Ne -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 Ne Z=10 1s2 2s2 2p6 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.000e-07 rmax = 49.502 total charge: 10.000 Full atom solution: Weighted sum of eigenvalues: -66.678853 electron-nucleus energy: -311.506909 Coulomb interaction energy: 65.903530 Exc-Vxc: 3.568920 Total energy: -129.013463 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -30.531511 0.102562 2 0 2.00 -1.337863 0.680834 2 1 6.00 -0.490017 0.615951 l=0 ic=59 rc: 0.600000 l=1 ic=59 rc: 0.600000 dv: 9.615620 eig: -1.337863 ae_eig: -1.337863 error: 1.287633e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 9.000000e-01 ae_outnorm: 4.228665e-01 ps_outnorm: 3.718604e-01 dl = -3.851559e-01 outnorm error after correction: -1.890678e-10 dv: -5.200653e+00 eig: -4.900174e-01 ae_eig: -4.900174e-01 error: 1.745000e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=2.500000e-01 r[icn]: 9.000000e-01 ae_outnorm: 4.619715e-01 ps_outnorm: 4.944523e-01 dl = 2.923862e-01 outnorm error after correction: 1.017758e-11 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=3.000000e-01 l=0 eigenvalue correction: 7.214436e-03 matching v polynomial at r=3.000000e-01 l=1 eigenvalue correction: 5.122849e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -1.337863 -1.335970 1.892957e-03 l=1 -0.490017 -0.490038 -2.036509e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.900 0.422866 0.424315 -1.448773e-03 l=1 0.900 0.461972 0.462833 -8.619182e-04 truncating v[l=0] at i = 723 truncating v[l=1] at i = 723