PSGen-1.6.1 PSgen arguments: -element Au -xc LDA -smooth_v -bound l=0:rc=1.35 -bound l=1:rc=1.15 -bound l=2:rc=1.15 Bound state(s): l=0: rc = 1.35 l=1: rc = 1.15 l=2: rc = 1.15 Au Z=79 [Xe] 4f14 5d10 6s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.266e-08 rmax = 49.451 total charge: 79.000 Full atom solution: Weighted sum of eigenvalues: -11731.329872 electron-nucleus energy: -47295.299497 Coulomb interaction energy: 7385.287767 Exc-Vxc: 115.245758 Total energy: -19001.371881 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2966.540534 0.010325 2 0 2.00 -523.458675 0.059814 2 1 6.00 -452.656667 0.049572 3 0 2.00 -123.537571 0.168984 3 1 6.00 -103.007069 0.168984 3 2 10.00 -81.054084 0.136987 4 0 2.00 -26.789803 0.378549 4 1 6.00 -20.056544 0.400049 4 2 10.00 -11.975813 0.408988 4 3 14.00 -2.998476 0.374390 5 0 2.00 -3.997578 0.838686 5 1 6.00 -2.207201 0.947067 5 2 10.00 -0.261525 1.207656 6 0 1.00 -0.223787 2.292159 l=0 ic=134 rc: 1.350000 l=1 ic=114 rc: 1.150000 l=2 ic=114 rc: 1.150000 dv: 13.231633 eig: -0.223787 ae_eig: -0.223787 error: -2.655391e-08 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.330000e+00 r[icn]: 2.030000e+00 ae_outnorm: 7.778669e-01 ps_outnorm: 7.507817e-01 dl = -6.644831e-01 outnorm error after correction: -5.245515e-11 dv: 4.610813e+00 eig: -2.207201e+00 ae_eig: -2.207201e+00 error: -8.120798e-09 l = 1 ae_norm: 9.999895e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.600000e-01 r[icn]: 1.730000e+00 ae_outnorm: 5.387590e-02 ps_outnorm: 3.536640e-02 dl = -5.238088e-01 outnorm error after correction: 6.476553e-11 dv: 2.818218e+00 eig: -2.615248e-01 ae_eig: -2.615248e-01 error: 4.981626e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.700000e-01 r[icn]: 1.730000e+00 ae_outnorm: 3.538601e-01 ps_outnorm: 3.239495e-01 dl = -2.989679e-01 outnorm error after correction: 1.665523e-10 integral of charge density: 1.700000e+01 smooth_v matching v polynomial at r=6.800000e-01 l=0 eigenvalue correction: -3.255988e-06 matching v polynomial at r=5.800000e-01 l=1 eigenvalue correction: -3.492422e-03 matching v polynomial at r=5.800000e-01 l=2 eigenvalue correction: -3.549910e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.223787 -0.223894 -1.066360e-04 l=1 -2.207201 -2.209902 -2.700386e-03 l=2 -0.261525 -0.261380 1.445973e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.030 0.777867 0.777818 4.913186e-05 l=1 1.730 0.053876 0.053676 1.998265e-04 l=2 1.730 0.353860 0.354087 -2.272747e-04 truncating v[l=0] at i = 1013 truncating v[l=1] at i = 1013 truncating v[l=2] at i = 1013