PSGen-1.6.0 PSgen arguments: -element Ge -xc PBE -smooth_v -bound l=0:rc=1.10 -bound l=1:rc=1.25 -bound l=2:rc=1.00 Bound state(s): l=0: rc = 1.1 l=1: rc = 1.25 l=2: rc = 1 Ge Z=32 [Ar] 3d10 4s2 4p2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 3.125e-08 rmax = 49.473 total charge: 32.000 Full atom solution: Weighted sum of eigenvalues: -1220.565067 electron-nucleus energy: -5058.346913 Coulomb interaction energy: 902.161742 Exc-Vxc: 23.893618 Total energy: -2098.833191 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -402.815720 0.030671 2 0 2.00 -50.412489 0.174369 2 1 6.00 -44.051811 0.141068 3 0 2.00 -6.191927 0.541864 3 1 6.00 -4.248973 0.541864 3 2 10.00 -1.077154 0.503125 4 0 2.00 -0.431124 1.738269 4 1 2.00 -0.143154 2.194635 l=0 ic=109 rc: 1.100000 l=1 ic=124 rc: 1.250000 l=2 ic=99 rc: 1.000000 dv: 11.433642 eig: -0.431124 ae_eig: -0.431124 error: -8.983931e-09 l = 0 ae_norm: 1.000005e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=8.400000e-01 r[icn]: 1.650000e+00 ae_outnorm: 6.969111e-01 ps_outnorm: 6.550470e-01 dl = -6.375330e-01 outnorm error after correction: -1.585102e-10 dv: 6.013029e+00 eig: -1.431542e-01 ae_eig: -1.431542e-01 error: -5.933481e-10 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=9.200000e-01 r[icn]: 1.880000e+00 ae_outnorm: 7.947434e-01 ps_outnorm: 7.762563e-01 dl = -4.287741e-01 outnorm error after correction: 7.791683e-10 dv: -9.525902e+00 eig: -1.077154e+00 ae_eig: -1.077154e+00 error: -6.711285e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=4.400000e-01 r[icn]: 1.500000e+00 ae_outnorm: 4.871990e-02 ps_outnorm: 1.080359e-01 dl = 1.674805e+00 outnorm error after correction: 4.450470e-09 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=5.500000e-01 l=0 eigenvalue correction: 3.234669e-04 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -1.294231e-04 matching v polynomial at r=5.000000e-01 l=2 eigenvalue correction: 2.842099e-02 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.431124 -0.431602 -4.786837e-04 l=1 -0.143154 -0.143325 -1.705598e-04 l=2 -1.077154 -1.066023 1.113035e-02 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.650 0.696911 0.695989 9.216885e-04 l=1 1.880 0.794743 0.793507 1.236569e-03 l=2 1.500 0.048720 0.049662 -9.416248e-04 truncating v[l=0] at i = 3323 truncating v[l=1] at i = 3323 truncating v[l=2] at i = 3323