PSGen-1.6.0 PSgen arguments: -element Dy -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 Dy Z=66 [Xe] 4f10 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.515e-08 rmax = 49.455 total charge: 66.000 Full atom solution: Weighted sum of eigenvalues: -7496.889878 electron-nucleus energy: -29752.871456 Coulomb interaction energy: 4741.211287 Exc-Vxc: 80.846033 Total energy: -12157.255132 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1972.073894 0.013328 2 0 2.00 -328.393784 0.075289 2 1 6.00 -291.354833 0.061137 3 0 2.00 -73.097227 0.213236 3 1 6.00 -61.728924 0.210912 3 2 10.00 -47.120898 0.171267 4 0 2.00 -14.457763 0.490415 4 1 6.00 -10.716154 0.512390 4 2 10.00 -5.623220 0.529515 4 3 10.00 -0.114314 0.535350 5 0 2.00 -1.797797 1.152884 5 1 6.00 -0.931629 1.314912 6 0 2.00 -0.137698 3.449144 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: 8.087950 eig: -0.137698 ae_eig: -0.137698 error: -2.212866e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.990000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.504483e-01 ps_outnorm: 8.492051e-01 dl = -5.730931e-02 outnorm error after correction: -3.404055e-12 dv: 3.444123e+00 eig: -9.316287e-01 ae_eig: -9.316287e-01 error: 6.211713e-09 l = 1 ae_norm: 9.999967e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.000000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.504477e-01 ps_outnorm: 1.096397e-01 dl = -5.542719e-01 outnorm error after correction: -1.457602e-10 dv: -1.073201e+01 eig: -5.623221e+00 ae_eig: -5.623220e+00 error: -3.604886e-07 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.500000e-01 r[icn]: 1.350000e+00 ae_outnorm: 7.350750e-03 ps_outnorm: 1.309886e-02 dl = 8.196912e-01 outnorm error after correction: 3.606914e-11 dv: -1.366070e+01 eig: -1.143143e-01 ae_eig: -1.143139e-01 error: -3.903691e-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: 1.934042e-01 ps_outnorm: 2.969493e-01 dl = 1.388981e+00 outnorm error after correction: 1.555117e-09 integral of charge density: 2.800000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 3.266530e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -3.088106e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 4.210537e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 1.685693e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.137698 -0.137633 6.430415e-05 l=1 -0.931629 -0.932775 -1.145882e-03 l=2 -5.623220 -5.586914 3.630611e-02 l=3 -0.114314 -0.114072 2.417012e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.850448 0.850925 -4.770210e-04 l=1 2.100 0.150448 0.149655 7.929031e-04 l=2 1.350 0.007351 0.007514 -1.629486e-04 l=3 1.210 0.193404 0.192974 4.297540e-04 truncating v[l=0] at i = 3549 truncating v[l=1] at i = 3549 truncating v[l=2] at i = 3549 truncating v[l=3] at i = 3549