PSGen-1.6.1 PSgen arguments: -element Na -xc LDA -smooth_v -bound l=0:rc=1.7 -bound l=1:rc=1.1 Bound state(s): l=0: rc = 1.7 l=1: rc = 1.1 Na Z=11 [Ne] 3s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 9.091e-08 rmax = 49.499 total charge: 11.000 Full atom solution: Weighted sum of eigenvalues: -86.161902 electron-nucleus energy: -389.456540 Coulomb interaction energy: 79.823275 Exc-Vxc: 4.332422 Total energy: -161.652756 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -37.782230 0.092813 2 0 2.00 -2.069791 0.603199 2 1 6.00 -1.059025 0.534587 3 0 1.00 -0.103711 3.205609 l=0 ic=169 rc: 1.700000 l=1 ic=109 rc: 1.100000 dv: 2.665106 eig: -0.103711 ae_eig: -0.103711 error: 6.575378e-09 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.440000e+00 r[icn]: 2.550000e+00 ae_outnorm: 8.211267e-01 ps_outnorm: 8.022820e-01 dl = -4.274173e-01 outnorm error after correction: -3.652335e-10 dv: -5.025717e+00 eig: -1.059025e+00 ae_eig: -1.059025e+00 error: -9.868487e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.600000e-01 r[icn]: 1.650000e+00 ae_outnorm: 5.233620e-02 ps_outnorm: 9.578226e-02 dl = 1.048852e+00 outnorm error after correction: 1.175037e-09 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=8.500000e-01 l=0 eigenvalue correction: 2.704291e-05 matching v polynomial at r=5.500000e-01 l=1 eigenvalue correction: 2.248463e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.103711 -0.103719 -7.961562e-06 l=1 -1.059025 -1.058185 8.398430e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.550 0.821127 0.821125 1.513377e-06 l=1 1.650 0.052336 0.052448 -1.117801e-04 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999