PSGen-1.6.1 PSgen arguments: -element At -xc LDA -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.40 -scat l=2:rc=1.70 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.4 Scattering state(s): l=2: rc = 1.7, rmch = 4.25 At Z=85 [Xe] 4f14 5d10 6s2 6p5 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.176e-08 rmax = 49.449 total charge: 85.000 Full atom solution: Weighted sum of eigenvalues: -14269.053744 electron-nucleus energy: -57297.458916 Coulomb interaction energy: 8717.794197 Exc-Vxc: 130.880504 Total energy: -22855.967436 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3523.193447 0.009289 2 0 2.00 -638.763384 0.054129 2 1 6.00 -543.299694 0.045331 3 0 2.00 -155.837833 0.151756 3 1 6.00 -128.767670 0.153448 3 2 10.00 -102.426378 0.124306 4 0 2.00 -36.674331 0.340865 4 1 6.00 -27.810160 0.360291 4 2 10.00 -17.952841 0.368368 4 3 14.00 -7.160752 0.326081 5 0 2.00 -6.862216 0.732423 5 1 6.00 -4.296152 0.818284 5 2 10.00 -1.460203 0.955658 6 0 2.00 -0.722588 1.700751 6 1 5.00 -0.251867 2.146539 Energy of l=2 scattering state set to -0.251867 l=0 ic=159 rc: 1.600000 l=1 ic=139 rc: 1.400000 l=2 ic=169 rc: 1.700000 dv: 6.141802 eig: -0.722588 ae_eig: -0.722588 error: 2.961514e-09 l = 0 ae_norm: 9.999918e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 2.164007e-01 ps_outnorm: 1.176407e-01 dl = -9.725789e-01 outnorm error after correction: -2.242312e-09 dv: 1.013660e+01 eig: -2.518674e-01 ae_eig: -2.518674e-01 error: 5.807565e-09 l = 1 ae_norm: 9.999984e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=9.900000e-01 r[icn]: 2.100000e+00 ae_outnorm: 6.832822e-01 ps_outnorm: 6.386109e-01 dl = -7.563590e-01 outnorm error after correction: 1.246456e-09 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.163949e+00 u_scatt_pseudo[l=2] at imch: 1.163949e+00 u_scatt_ae[l=2] at imch: 1.163949e+00 l = 2 ae_scat_norm: 9.229780e-01 l = 2 ps_scat_norm: 9.185050e-01 dl = 6.370163e-01 scatt_norm error after correction: -1.396380e-10 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -7.468229e-03 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -6.950443e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: 1.503730e-08 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.722588 -0.731379 -8.791776e-03 l=1 -0.251867 -0.251003 8.647842e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.216401 0.210036 6.364321e-03 l=1 2.100 0.683282 0.684404 -1.121605e-03 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.251867 -0.251977 -1.097332e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.922978 0.922652 3.255436e-04 truncating v[l=0] at i = 1177 truncating v[l=1] at i = 1177 truncating v[l=2] at i = 1177