PSGen-1.6.0 PSgen arguments: -element B -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.000e-07 rmax = 49.519 total charge: 5.000 Full atom solution: Weighted sum of eigenvalues: -14.099731 electron-nucleus energy: -56.885745 Coulomb interaction energy: 11.562922 Exc-Vxc: 1.059455 Total energy: -24.603197 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -6.636564 0.210065 2 0 2.00 -0.347027 1.509881 2 1 1.00 -0.132548 1.569418 l=0 ic=99 rc: 1.000000 l=1 ic=99 rc: 1.000000 dv: 4.106216 eig: -0.347027 ae_eig: -0.347027 error: -1.619169e-10 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=5.200000e-01 r[icn]: 1.500000e+00 ae_outnorm: 6.628457e-01 ps_outnorm: 6.346644e-01 dl = -3.313712e-01 outnorm error after correction: 4.287315e-11 dv: -1.371543e+00 eig: -1.325481e-01 ae_eig: -1.325481e-01 error: -1.316962e-10 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.100000e-01 r[icn]: 1.500000e+00 ae_outnorm: 7.086761e-01 ps_outnorm: 7.238907e-01 dl = 2.159056e-01 outnorm error after correction: -8.266987e-11 integral of charge density: 3.000000e+00 smooth_v matching v polynomial at r=5.000000e-01 l=0 eigenvalue correction: 2.122893e-04 matching v polynomial at r=5.000000e-01 l=1 eigenvalue correction: 1.560997e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.347027 -0.346979 4.772920e-05 l=1 -0.132548 -0.132542 5.589303e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.500 0.662846 0.663091 -2.457770e-04 l=1 1.500 0.708676 0.708882 -2.060523e-04 truncating v[l=0] at i = 3282 truncating v[l=1] at i = 3282