PSGen-1.6.1 PSgen arguments: -element Sn -xc LDA -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.50 -bound l=2:rc=1.30 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.5 l=2: rc = 1.3 Sn Z=50 [Kr] 4d10 5s2 5p2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.000e-08 rmax = 49.462 total charge: 50.000 Full atom solution: Weighted sum of eigenvalues: -3748.578194 electron-nucleus energy: -14930.074688 Coulomb interaction energy: 2475.273353 Exc-Vxc: 51.985440 Total energy: -6171.866107 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1065.001560 0.018768 2 0 2.00 -160.810881 0.105988 2 1 6.00 -144.448398 0.084446 3 0 2.00 -31.012646 0.306024 3 1 6.00 -25.665242 0.299473 3 2 10.00 -17.407990 0.249158 4 0 2.00 -4.911595 0.743140 4 1 6.00 -3.291123 0.784450 4 2 10.00 -0.951690 0.883597 5 0 2.00 -0.397403 1.989193 5 1 2.00 -0.142324 2.523796 l=0 ic=129 rc: 1.300000 l=1 ic=149 rc: 1.500000 l=2 ic=129 rc: 1.300000 dv: 11.590608 eig: -0.397403 ae_eig: -0.397403 error: -3.072530e-08 l = 0 ae_norm: 1.000008e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.010000e+00 r[icn]: 1.960000e+00 ae_outnorm: 6.638031e-01 ps_outnorm: 6.124840e-01 dl = -7.761242e-01 outnorm error after correction: -1.435911e-09 dv: 6.441459e+00 eig: -1.423238e-01 ae_eig: -1.423238e-01 error: -3.418325e-09 l = 1 ae_norm: 9.999997e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.130000e+00 r[icn]: 2.250000e+00 ae_outnorm: 7.686241e-01 ps_outnorm: 7.409410e-01 dl = -5.933005e-01 outnorm error after correction: 2.221506e-10 dv: -3.320510e+00 eig: -9.516903e-01 ae_eig: -9.516903e-01 error: 8.979925e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.600000e-01 r[icn]: 1.960000e+00 ae_outnorm: 5.321529e-02 ps_outnorm: 7.361744e-02 dl = 5.810939e-01 outnorm error after correction: 1.313102e-12 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: -1.257572e-04 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.360808e-05 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 1.065475e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.397403 -0.397538 -1.354382e-04 l=1 -0.142324 -0.142316 7.506702e-06 l=2 -0.951690 -0.951219 4.713941e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.663803 0.663524 2.795206e-04 l=1 2.250 0.768624 0.768559 6.530619e-05 l=2 1.960 0.053215 0.053273 -5.771209e-05 truncating v[l=0] at i = 1251 truncating v[l=1] at i = 1251 truncating v[l=2] at i = 1251