PSGen-1.6.0 PSgen arguments: -element Bi -xc PBE -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.50 -scat l=2:rc=1.70 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.5 Scattering state(s): l=2: rc = 1.7, rmch = 4.25 Bi Z=83 [Xe] 4f14 5d10 6s2 6p3 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.205e-08 rmax = 49.449 total charge: 83.000 Full atom solution: Weighted sum of eigenvalues: -13390.297594 electron-nucleus energy: -53830.937868 Coulomb interaction energy: 8262.397206 Exc-Vxc: 121.923361 Total energy: -21530.771439 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3332.754425 0.009585 2 0 2.00 -598.794320 0.055748 2 1 6.00 -512.081384 0.046697 3 0 2.00 -144.542159 0.157862 3 1 6.00 -119.776078 0.157862 3 2 10.00 -94.941819 0.129335 4 0 2.00 -33.177490 0.354272 4 1 6.00 -25.065336 0.374439 4 2 10.00 -15.804415 0.378609 4 3 14.00 -5.607671 0.338922 5 0 2.00 -5.798687 0.769074 5 1 6.00 -3.522728 0.859129 5 2 10.00 -0.995255 1.025658 6 0 2.00 -0.532019 1.865047 6 1 3.00 -0.167981 2.432800 Energy of l=2 scattering state set to -0.167981 l=0 ic=159 rc: 1.600000 l=1 ic=149 rc: 1.500000 l=2 ic=169 rc: 1.700000 dv: 6.285649 eig: -0.532019 ae_eig: -0.532019 error: 4.860286e-09 l = 0 ae_norm: 9.999961e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 3.290318e-01 ps_outnorm: 2.126513e-01 dl = -9.787416e-01 outnorm error after correction: 2.088981e-09 dv: 8.210349e+00 eig: -1.679811e-01 ae_eig: -1.679811e-01 error: -5.729252e-09 l = 1 ae_norm: 9.999989e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.130000e+00 r[icn]: 2.250000e+00 ae_outnorm: 7.429217e-01 ps_outnorm: 7.077027e-01 dl = -7.058607e-01 outnorm error after correction: -1.446423e-09 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.116262e+00 u_scatt_pseudo[l=2] at imch: 1.116262e+00 u_scatt_ae[l=2] at imch: 1.116262e+00 l = 2 ae_scat_norm: 9.142455e-01 l = 2 ps_scat_norm: 8.972976e-01 dl = 3.307736e+00 scatt_norm error after correction: -2.004199e-09 integral of charge density: 5.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -3.834721e-03 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.983789e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -6.006841e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.532019 -0.536258 -4.239484e-03 l=1 -0.167981 -0.167391 5.901268e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.329032 0.323626 5.405869e-03 l=1 2.250 0.742922 0.743846 -9.239549e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.167981 -0.167955 2.603737e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.914245 0.913841 4.048823e-04 truncating v[l=0] at i = 3156 truncating v[l=1] at i = 3156 truncating v[l=2] at i = 3156