PSGen-1.6.0 PSgen arguments: -element H -xc PBE -smooth_v -bound l=0:rc=0.5 Bound state(s): l=0: rc = 0.5 H Z=1 1s1 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.000e-06 rmax = 49.559 total charge: 1.000 Full atom solution: Weighted sum of eigenvalues: -0.238602 electron-nucleus energy: -0.944652 Coulomb interaction energy: 0.289817 Exc-Vxc: 0.069484 Total energy: -0.458935 n l f e[n,l] r_peak - - - ------ ------ 1 0 1.00 -0.238602 1.021048 l=0 ic=49 rc: 0.500000 dv: -1.117887 eig: -0.238602 ae_eig: -0.238602 error: 5.889358e-10 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 7.500000e-01 ae_outnorm: 8.264154e-01 ps_outnorm: 8.296093e-01 dl = 5.104414e-02 outnorm error after correction: 1.840306e-12 integral of charge density: 1.000000e+00 smooth_v matching v polynomial at r=2.500000e-01 l=0 eigenvalue correction: 1.015902e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.238602 -0.238552 5.009489e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.750 0.826415 0.826515 -9.955749e-05 truncating v[l=0] at i = 2536