PSGen-1.6.0 PSgen arguments: -element C -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8 Bound state(s): l=0: rc = 0.8 l=1: rc = 0.8 C Z=6 1s2 2s2 2p2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.667e-07 rmax = 49.514 total charge: 6.000 Full atom solution: Weighted sum of eigenvalues: -21.492227 electron-nucleus energy: -88.047005 Coulomb interaction energy: 17.695866 Exc-Vxc: 1.423280 Total energy: -37.764813 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -10.046541 0.172332 2 0 2.00 -0.505335 1.201821 2 1 2.00 -0.194238 1.201821 l=0 ic=79 rc: 0.800000 l=1 ic=79 rc: 0.800000 dv: 6.975442 eig: -0.505335 ae_eig: -0.505335 error: 2.009479e-09 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=4.000000e-01 r[icn]: 1.210000e+00 ae_outnorm: 6.590373e-01 ps_outnorm: 6.297837e-01 dl = -3.460098e-01 outnorm error after correction: -3.898837e-11 dv: -2.014028e+00 eig: -1.942379e-01 ae_eig: -1.942379e-01 error: 4.780912e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.000000e-01 r[icn]: 1.210000e+00 ae_outnorm: 6.829491e-01 ps_outnorm: 6.982462e-01 dl = 2.026607e-01 outnorm error after correction: -4.885592e-11 integral of charge density: 4.000000e+00 smooth_v matching v polynomial at r=4.000000e-01 l=0 eigenvalue correction: 3.614150e-04 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: 3.501270e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.505335 -0.505314 2.083722e-05 l=1 -0.194238 -0.194202 3.629177e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.210 0.659037 0.659274 -2.367696e-04 l=1 1.210 0.682949 0.683245 -2.960552e-04 truncating v[l=0] at i = 2796 truncating v[l=1] at i = 2796