PSGen-1.6.1 PSgen arguments: -element La -xc LDA -smooth_v -bound l=0:rc=2.20 -bound l=1:rc=1.90 -bound l=2:rc=1.80 Bound state(s): l=0: rc = 2.2 l=1: rc = 1.9 l=2: rc = 1.8 La Z=57 [Xe] 5d1 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.754e-08 rmax = 49.459 total charge: 57.000 Full atom solution: Weighted sum of eigenvalues: -5271.533235 electron-nucleus energy: -20545.103892 Coulomb interaction energy: 3279.568946 Exc-Vxc: 64.228248 Total energy: -8486.873933 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1422.647332 0.016047 2 0 2.00 -226.511814 0.090587 2 1 6.00 -203.116075 0.072865 3 0 2.00 -48.431697 0.260390 3 1 6.00 -40.960177 0.254783 3 2 10.00 -30.196692 0.209448 4 0 2.00 -9.767229 0.602055 4 1 6.00 -7.335295 0.628849 4 2 10.00 -3.815569 0.671291 5 0 2.00 -1.435607 1.392028 5 1 6.00 -0.825925 1.569097 5 2 1.00 -0.117867 2.222937 6 0 2.00 -0.140285 3.748379 l=0 ic=219 rc: 2.200000 l=1 ic=189 rc: 1.900000 l=2 ic=179 rc: 1.800000 dv: 5.247893 eig: -0.140285 ae_eig: -0.140285 error: 2.145559e-09 l = 0 ae_norm: 1.000003e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.240000e+00 r[icn]: 3.300000e+00 ae_outnorm: 7.639233e-01 ps_outnorm: 7.476801e-01 dl = -4.361333e-01 outnorm error after correction: 9.919598e-11 dv: 1.390435e+00 eig: -8.259249e-01 ae_eig: -8.259249e-01 error: -1.458284e-09 l = 1 ae_norm: 9.999983e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.100000e-01 r[icn]: 2.850000e+00 ae_outnorm: 6.385549e-02 ps_outnorm: 4.505225e-02 dl = -4.641786e-01 outnorm error after correction: 4.492134e-10 dv: 1.495355e+00 eig: -1.178674e-01 ae_eig: -1.178674e-01 error: -2.839333e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.700000e-01 r[icn]: 2.700000e+00 ae_outnorm: 5.148449e-01 ps_outnorm: 4.832174e-01 dl = -3.468027e-01 outnorm error after correction: -1.702185e-10 integral of charge density: 9.000000e+00 smooth_v matching v polynomial at r=1.100000e+00 l=0 eigenvalue correction: 8.786981e-06 matching v polynomial at r=9.500000e-01 l=1 eigenvalue correction: -4.873805e-04 matching v polynomial at r=9.000000e-01 l=2 eigenvalue correction: -4.546453e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.140285 -0.140284 9.567741e-07 l=1 -0.825925 -0.826134 -2.093554e-04 l=2 -0.117867 -0.117796 7.125801e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.300 0.763923 0.764007 -8.409448e-05 l=1 2.850 0.063855 0.063789 6.675746e-05 l=2 2.700 0.514845 0.515083 -2.386095e-04 truncating v[l=0] at i = 869 truncating v[l=1] at i = 869 truncating v[l=2] at i = 869