PSGen-1.6.1 PSgen arguments: -element Ir -xc LDA -smooth_v -bound l=0:rc=1.45 -bound l=1:rc=1.25 -bound l=2:rc=1.30 Bound state(s): l=0: rc = 1.45 l=1: rc = 1.25 l=2: rc = 1.3 Ir Z=77 [Xe] 4f14 5d7 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.299e-08 rmax = 49.451 total charge: 77.000 Full atom solution: Weighted sum of eigenvalues: -10991.891178 electron-nucleus energy: -44226.221297 Coulomb interaction energy: 6935.659151 Exc-Vxc: 110.047078 Total energy: -17817.503251 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2795.757783 0.010778 2 0 2.00 -489.118582 0.062313 2 1 6.00 -425.051554 0.051087 3 0 2.00 -114.386467 0.173900 3 1 6.00 -95.657569 0.173900 3 2 10.00 -75.016971 0.141006 4 0 2.00 -24.377521 0.393515 4 1 6.00 -18.233320 0.415839 4 2 10.00 -10.689487 0.425119 4 3 14.00 -2.298540 0.393515 5 0 2.00 -3.612364 0.880705 5 1 6.00 -2.018378 0.994376 5 2 7.00 -0.270320 1.295914 6 0 2.00 -0.242218 2.377806 l=0 ic=144 rc: 1.450000 l=1 ic=124 rc: 1.250000 l=2 ic=129 rc: 1.300000 dv: 10.921615 eig: -0.242218 ae_eig: -0.242218 error: 5.989403e-09 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.350000e+00 r[icn]: 2.180000e+00 ae_outnorm: 7.403338e-01 ps_outnorm: 7.064455e-01 dl = -7.036721e-01 outnorm error after correction: 2.857981e-11 dv: 3.065915e+00 eig: -2.018378e+00 ae_eig: -2.018378e+00 error: 5.042933e-09 l = 1 ae_norm: 9.999910e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.900000e-01 r[icn]: 1.880000e+00 ae_outnorm: 4.536692e-02 ps_outnorm: 3.117896e-02 dl = -4.572552e-01 outnorm error after correction: -1.441771e-10 dv: 1.183575e+00 eig: -2.703197e-01 ae_eig: -2.703197e-01 error: -7.096729e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.300000e-01 r[icn]: 1.960000e+00 ae_outnorm: 3.014156e-01 ps_outnorm: 2.837962e-01 dl = -1.840266e-01 outnorm error after correction: 5.577927e-12 integral of charge density: 1.500000e+01 smooth_v matching v polynomial at r=7.300000e-01 l=0 eigenvalue correction: -1.662418e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -1.975282e-03 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 3.549115e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.242218 -0.242284 -6.633375e-05 l=1 -2.018378 -2.019850 -1.471629e-03 l=2 -0.270320 -0.270161 1.590402e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.180 0.740334 0.740278 5.633331e-05 l=1 1.880 0.045367 0.045259 1.081758e-04 l=2 1.960 0.301416 0.301610 -1.943555e-04 truncating v[l=0] at i = 1083 truncating v[l=1] at i = 1083 truncating v[l=2] at i = 1083