PSGen-1.6.1 PSgen arguments: -element B -xc LDA -smooth_v -bound l=0:rc=1.0 -bound l=1:rc=1.0 Bound state(s): l=0: rc = 1 l=1: rc = 1 B Z=5 1s2 2s2 2p1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.000e-07 rmax = 49.519 total charge: 5.000 Full atom solution: Weighted sum of eigenvalues: -13.958394 electron-nucleus energy: -56.513733 Coulomb interaction energy: 11.505692 Exc-Vxc: 1.113552 Total energy: -24.350534 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -6.565797 0.210065 2 0 2.00 -0.345049 1.509881 2 1 1.00 -0.136701 1.554318 l=0 ic=99 rc: 1.000000 l=1 ic=99 rc: 1.000000 dv: 4.444118 eig: -0.345049 ae_eig: -0.345049 error: -1.332353e-09 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=4.000000e-01 r[icn]: 1.500000e+00 ae_outnorm: 6.664327e-01 ps_outnorm: 6.351074e-01 dl = -3.594402e-01 outnorm error after correction: 5.993783e-11 dv: -1.162024e+00 eig: -1.367014e-01 ae_eig: -1.367014e-01 error: -1.080411e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.900000e-01 r[icn]: 1.500000e+00 ae_outnorm: 7.049909e-01 ps_outnorm: 7.184828e-01 dl = 1.841585e-01 outnorm error after correction: -3.614653e-11 integral of charge density: 3.000000e+00 smooth_v matching v polynomial at r=5.000000e-01 l=0 eigenvalue correction: -5.171694e-05 matching v polynomial at r=5.000000e-01 l=1 eigenvalue correction: 2.456815e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.345049 -0.345091 -4.243955e-05 l=1 -0.136701 -0.136668 3.327776e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.500 0.666433 0.666359 7.333940e-05 l=1 1.500 0.704991 0.705064 -7.277239e-05 truncating v[l=0] at i = 500 truncating v[l=1] at i = 500