PSGen-1.6.1 PSgen arguments: -element Dy -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.515e-08 rmax = 49.455 total charge: 66.000 Full atom solution: Weighted sum of eigenvalues: -7491.767429 electron-nucleus energy: -29740.897513 Coulomb interaction energy: 4741.012136 Exc-Vxc: 83.421786 Total energy: -12149.357779 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1970.256521 0.013328 2 0 2.00 -328.134429 0.075289 2 1 6.00 -291.265941 0.061137 3 0 2.00 -73.019487 0.215585 3 1 6.00 -61.702476 0.210912 3 2 10.00 -47.122105 0.171267 4 0 2.00 -14.421562 0.490415 4 1 6.00 -10.693939 0.512390 4 2 10.00 -5.617907 0.529515 4 3 10.00 -0.122008 0.535350 5 0 2.00 -1.802947 1.152884 5 1 6.00 -0.936083 1.314912 6 0 2.00 -0.143350 3.374371 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: 8.054212 eig: -0.143350 ae_eig: -0.143350 error: -5.881556e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.980000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.424444e-01 ps_outnorm: 8.413306e-01 dl = -4.927035e-02 outnorm error after correction: 5.222489e-13 dv: 3.464322e+00 eig: -9.360833e-01 ae_eig: -9.360833e-01 error: 2.429964e-08 l = 1 ae_norm: 9.999966e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.900000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.522139e-01 ps_outnorm: 1.106189e-01 dl = -5.575964e-01 outnorm error after correction: -8.378818e-10 dv: -1.076045e+01 eig: -5.617907e+00 ae_eig: -5.617907e+00 error: 4.016915e-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: 7.399966e-03 ps_outnorm: 1.323166e-02 dl = 8.279875e-01 outnorm error after correction: 8.653396e-12 dv: -1.371220e+01 eig: -1.220098e-01 ae_eig: -1.220082e-01 error: -1.683045e-06 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: 1.930249e-01 ps_outnorm: 2.969547e-01 dl = 1.400215e+00 outnorm error after correction: -4.957629e-09 integral of charge density: 2.800000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 1.746163e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -4.565887e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.647325e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.180129e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.143350 -0.143367 -1.689398e-05 l=1 -0.936083 -0.939229 -3.146081e-03 l=2 -5.617907 -5.612096 5.810629e-03 l=3 -0.122008 -0.118383 3.625114e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.842444 0.842658 -2.131336e-04 l=1 2.100 0.152214 0.150860 1.353959e-03 l=2 1.350 0.007400 0.007416 -1.568101e-05 l=3 1.210 0.193025 0.193910 -8.850438e-04 truncating v[l=0] at i = 1074 truncating v[l=1] at i = 1074 truncating v[l=2] at i = 1074 truncating v[l=3] at i = 1074