PSGen-1.6.0 PSgen arguments: -element Tb -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Tb Z=65 [Xe] 4f9 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.538e-08 rmax = 49.455 total charge: 65.000 Full atom solution: Weighted sum of eigenvalues: -7227.915375 electron-nucleus energy: -28616.214985 Coulomb interaction energy: 4559.642870 Exc-Vxc: 78.617305 Total energy: -11708.940940 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1905.903079 0.013552 2 0 2.00 -315.935486 0.077305 2 1 6.00 -280.714276 0.062784 3 0 2.00 -70.072680 0.218788 3 1 6.00 -59.212716 0.214048 3 2 10.00 -45.072224 0.175754 4 0 2.00 -13.877935 0.502892 4 1 6.00 -10.303353 0.525410 4 2 10.00 -5.399248 0.542958 4 3 9.00 -0.111398 0.554981 5 0 2.00 -1.745066 1.181511 5 1 6.00 -0.912529 1.347439 6 0 2.00 -0.136168 3.493624 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 8.629961 eig: -0.136168 ae_eig: -0.136168 error: -2.416574e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.030000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.592980e-01 ps_outnorm: 8.614593e-01 dl = 1.122500e-01 outnorm error after correction: 4.938272e-13 dv: 3.694691e+00 eig: -9.125287e-01 ae_eig: -9.125287e-01 error: 2.544519e-09 l = 1 ae_norm: 9.999969e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.000000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.619870e-01 ps_outnorm: 1.178447e-01 dl = -5.770349e-01 outnorm error after correction: -3.036436e-10 dv: -9.857996e+00 eig: -5.399248e+00 ae_eig: -5.399248e+00 error: 1.613362e-07 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.600000e-01 r[icn]: 1.350000e+00 ae_outnorm: 8.877689e-03 ps_outnorm: 1.491286e-02 dl = 7.389015e-01 outnorm error after correction: -2.555107e-11 dv: -1.309801e+01 eig: -1.113990e-01 ae_eig: -1.113984e-01 error: -6.028935e-07 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 2.089623e-01 ps_outnorm: 3.100802e-01 dl = 1.314351e+00 outnorm error after correction: 2.505664e-10 integral of charge density: 2.700000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 2.342205e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -2.625919e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 3.794108e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 1.451629e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.136168 -0.136105 6.337879e-05 l=1 -0.912529 -0.913378 -8.495592e-04 l=2 -5.399248 -5.366843 3.240543e-02 l=3 -0.111398 -0.111443 -4.493777e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.859298 0.859714 -4.155393e-04 l=1 2.100 0.161987 0.161270 7.166737e-04 l=2 1.350 0.008878 0.009057 -1.796061e-04 l=3 1.210 0.208962 0.208429 5.333355e-04 truncating v[l=0] at i = 3578 truncating v[l=1] at i = 3578 truncating v[l=2] at i = 3578 truncating v[l=3] at i = 3578