PSGen-1.6.1 PSgen arguments: -element Ta -xc LDA -smooth_v -bound l=0:rc=1.55 -bound l=1:rc=1.25 -bound l=2:rc=1.55 Bound state(s): l=0: rc = 1.55 l=1: rc = 1.25 l=2: rc = 1.55 Ta Z=73 [Xe] 4f14 5d3 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.370e-08 rmax = 49.453 total charge: 73.000 Full atom solution: Weighted sum of eigenvalues: -9591.418464 electron-nucleus energy: -38527.149954 Coulomb interaction energy: 6104.062463 Exc-Vxc: 100.130874 Total energy: -15595.350053 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2473.771142 0.011622 2 0 2.00 -425.062619 0.066179 2 1 6.00 -372.633183 0.054282 3 0 2.00 -97.355124 0.188334 3 1 6.00 -81.763966 0.186272 3 2 10.00 -63.542171 0.151114 4 0 2.00 -19.824208 0.425337 4 1 6.00 -14.707500 0.449406 4 2 10.00 -8.158467 0.459411 4 3 14.00 -0.916153 0.439620 5 0 2.00 -2.689640 0.981976 5 1 6.00 -1.453716 1.120662 5 2 3.00 -0.139079 1.576486 6 0 2.00 -0.206527 2.733678 l=0 ic=154 rc: 1.550000 l=1 ic=124 rc: 1.250000 l=2 ic=154 rc: 1.550000 dv: 10.511379 eig: -0.206527 ae_eig: -0.206527 error: 1.140232e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.630000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.984763e-01 ps_outnorm: 7.880027e-01 dl = -3.366026e-01 outnorm error after correction: -4.395484e-12 dv: 4.106725e+00 eig: -1.453716e+00 ae_eig: -1.453716e+00 error: 2.774172e-09 l = 1 ae_norm: 9.999939e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.300000e-01 r[icn]: 1.880000e+00 ae_outnorm: 1.055786e-01 ps_outnorm: 7.430030e-02 dl = -5.379469e-01 outnorm error after correction: 2.697924e-11 dv: 1.886825e-01 eig: -1.390793e-01 ae_eig: -1.390793e-01 error: -2.342754e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=7.700000e-01 r[icn]: 2.330000e+00 ae_outnorm: 3.784429e-01 ps_outnorm: 3.725203e-01 dl = -5.843578e-02 outnorm error after correction: -1.108397e-11 integral of charge density: 1.100000e+01 smooth_v matching v polynomial at r=7.800000e-01 l=0 eigenvalue correction: 1.148279e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -1.863728e-03 matching v polynomial at r=7.800000e-01 l=2 eigenvalue correction: 5.946852e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.206527 -0.206589 -6.205935e-05 l=1 -1.453716 -1.454955 -1.238138e-03 l=2 -0.139079 -0.138912 1.677221e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.330 0.798476 0.798510 -3.419208e-05 l=1 1.880 0.105579 0.105326 2.524699e-04 l=2 2.330 0.378443 0.378904 -4.612273e-04 truncating v[l=0] at i = 687 truncating v[l=1] at i = 687 truncating v[l=2] at i = 687