PSGen-1.6.1 PSgen arguments: -element H -xc LDA -smooth_v -bound l=0:rc=0.5 Bound state(s): l=0: rc = 0.5 H Z=1 1s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.000e-06 rmax = 49.559 total charge: 1.000 Full atom solution: Weighted sum of eigenvalues: -0.233643 electron-nucleus energy: -0.920805 Coulomb interaction energy: 0.282782 Exc-Vxc: 0.070547 Total energy: -0.445878 n l f e[n,l] r_peak - - - ------ ------ 1 0 1.00 -0.233643 1.048563 l=0 ic=49 rc: 0.500000 dv: -1.089338 eig: -0.233643 ae_eig: -0.233643 error: 9.144271e-11 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: 8.352712e-01 ps_outnorm: 8.382412e-01 dl = 4.979978e-02 outnorm error after correction: -1.232348e-14 integral of charge density: 1.000000e+00 smooth_v matching v polynomial at r=2.500000e-01 l=0 eigenvalue correction: 1.623900e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.233643 -0.233635 8.093130e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.750 0.835271 0.835287 -1.572851e-05 truncating v[l=0] at i = 352