PSGen-1.6.0 PSgen arguments: -element Ag -xc PBE -smooth_v -bound l=0:rc=1.40 -bound l=1:rc=1.05 -bound l=2:rc=1.20 Bound state(s): l=0: rc = 1.4 l=1: rc = 1.05 l=2: rc = 1.2 Ag Z=47 [Kr] 4d10 5s1 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.128e-08 rmax = 49.463 total charge: 47.000 Full atom solution: Weighted sum of eigenvalues: -3201.187747 electron-nucleus energy: -12850.030081 Coulomb interaction energy: 2160.234336 Exc-Vxc: 45.387152 Total energy: -5316.034931 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -930.876813 0.020043 2 0 2.00 -137.057656 0.113849 2 1 6.00 -122.934363 0.090768 3 0 2.00 -25.126151 0.331281 3 1 6.00 -20.487495 0.324209 3 2 10.00 -13.173800 0.272808 4 0 2.00 -3.493089 0.819939 4 1 6.00 -2.152308 0.874772 4 2 10.00 -0.273545 1.028437 5 0 1.00 -0.161880 2.491102 l=0 ic=139 rc: 1.400000 l=1 ic=104 rc: 1.050000 l=2 ic=119 rc: 1.200000 dv: 10.233271 eig: -0.161880 ae_eig: -0.161880 error: -7.799794e-10 l = 0 ae_norm: 1.000004e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.390000e+00 r[icn]: 2.100000e+00 ae_outnorm: 8.115348e-01 ps_outnorm: 7.884346e-01 dl = -6.126542e-01 outnorm error after correction: -1.114324e-09 dv: 4.190703e+00 eig: -2.152308e+00 ae_eig: -2.152308e+00 error: 1.538594e-09 l = 1 ae_norm: 9.999972e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.400000e-01 r[icn]: 1.580000e+00 ae_outnorm: 7.055270e-02 ps_outnorm: 5.187461e-02 dl = -4.229840e-01 outnorm error after correction: 4.522872e-10 dv: -1.085192e+00 eig: -2.735450e-01 ae_eig: -2.735450e-01 error: -1.550482e-12 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.600000e-01 r[icn]: 1.800000e+00 ae_outnorm: 2.263644e-01 ps_outnorm: 2.404618e-01 dl = 1.572551e-01 outnorm error after correction: 5.137835e-13 integral of charge density: 1.700000e+01 smooth_v matching v polynomial at r=7.000000e-01 l=0 eigenvalue correction: 3.013911e-05 matching v polynomial at r=5.300000e-01 l=1 eigenvalue correction: 2.430785e-03 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: 1.922418e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.161880 -0.162005 -1.252556e-04 l=1 -2.152308 -2.153154 -8.454151e-04 l=2 -0.273545 -0.273531 1.379548e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.100 0.811535 0.811334 2.010649e-04 l=1 1.580 0.070553 0.070585 -3.266825e-05 l=2 1.800 0.226364 0.226623 -2.581847e-04 truncating v[l=0] at i = 3159 truncating v[l=1] at i = 3159 truncating v[l=2] at i = 3159