PSGen-1.6.1 PSgen arguments: -element Ag -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.128e-08 rmax = 49.463 total charge: 47.000 Full atom solution: Weighted sum of eigenvalues: -3198.513038 electron-nucleus energy: -12842.856974 Coulomb interaction energy: 2159.596469 Exc-Vxc: 46.976931 Total energy: -5311.132575 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -929.721603 0.020043 2 0 2.00 -136.922633 0.113849 2 1 6.00 -122.897090 0.090768 3 0 2.00 -25.084374 0.331281 3 1 6.00 -20.477555 0.324209 3 2 10.00 -13.189518 0.272808 4 0 2.00 -3.494030 0.819939 4 1 6.00 -2.155964 0.874772 4 2 10.00 -0.281550 1.028437 5 0 1.00 -0.173424 2.464371 l=0 ic=139 rc: 1.400000 l=1 ic=104 rc: 1.050000 l=2 ic=119 rc: 1.200000 dv: 10.192655 eig: -0.173424 ae_eig: -0.173424 error: -8.464571e-10 l = 0 ae_norm: 1.000004e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.380000e+00 r[icn]: 2.100000e+00 ae_outnorm: 8.047094e-01 ps_outnorm: 7.813951e-01 dl = -6.045807e-01 outnorm error after correction: 3.662026e-11 dv: 4.097138e+00 eig: -2.155964e+00 ae_eig: -2.155964e+00 error: 1.287678e-08 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: 7.089939e-02 ps_outnorm: 5.238171e-02 dl = -4.169241e-01 outnorm error after correction: -1.117204e-11 dv: -1.162137e+00 eig: -2.815500e-01 ae_eig: -2.815500e-01 error: -2.315338e-10 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: 2.290060e-01 ps_outnorm: 2.443843e-01 dl = 1.709660e-01 outnorm error after correction: 1.151468e-11 integral of charge density: 1.700000e+01 smooth_v matching v polynomial at r=7.000000e-01 l=0 eigenvalue correction: -1.213190e-06 matching v polynomial at r=5.300000e-01 l=1 eigenvalue correction: -1.575437e-03 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: 1.954718e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.173424 -0.173486 -6.180333e-05 l=1 -2.155964 -2.157511 -1.547151e-03 l=2 -0.281550 -0.281433 1.167910e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.100 0.804709 0.804642 6.752261e-05 l=1 1.580 0.070899 0.070776 1.238129e-04 l=2 1.800 0.229006 0.229143 -1.370556e-04 truncating v[l=0] at i = 1032 truncating v[l=1] at i = 1032 truncating v[l=2] at i = 1032