PSGen-1.6.1 PSgen arguments: -element Bi -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.205e-08 rmax = 49.449 total charge: 83.000 Full atom solution: Weighted sum of eigenvalues: -13383.142559 electron-nucleus energy: -53810.308361 Coulomb interaction energy: 8261.754513 Exc-Vxc: 125.576600 Total energy: -21519.320471 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3330.153418 0.009585 2 0 2.00 -598.382177 0.055748 2 1 6.00 -511.956519 0.046697 3 0 2.00 -144.429262 0.157862 3 1 6.00 -119.747475 0.157862 3 2 10.00 -94.948664 0.129335 4 0 2.00 -33.121801 0.354272 4 1 6.00 -25.034732 0.374439 4 2 10.00 -15.798569 0.378609 4 3 14.00 -5.620847 0.338922 5 0 2.00 -5.807299 0.769074 5 1 6.00 -3.526280 0.859129 5 2 10.00 -0.998929 1.025658 6 0 2.00 -0.542405 1.844509 6 1 3.00 -0.175438 2.432800 Energy of l=2 scattering state set to -0.175438 l=0 ic=159 rc: 1.600000 l=1 ic=149 rc: 1.500000 l=2 ic=169 rc: 1.700000 dv: 6.278064 eig: -0.542405 ae_eig: -0.542405 error: -4.188763e-08 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: 3.256078e-01 ps_outnorm: 2.102121e-01 dl = -9.770099e-01 outnorm error after correction: 3.420647e-10 dv: 8.193795e+00 eig: -1.754381e-01 ae_eig: -1.754381e-01 error: 4.516166e-10 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: 7.393986e-01 ps_outnorm: 7.041485e-01 dl = -7.007472e-01 outnorm error after correction: -6.115871e-10 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.117816e+00 u_scatt_pseudo[l=2] at imch: 1.117816e+00 u_scatt_ae[l=2] at imch: 1.117816e+00 l = 2 ae_scat_norm: 9.140042e-01 l = 2 ps_scat_norm: 8.974394e-01 dl = 3.258736e+00 scatt_norm error after correction: -1.388863e-08 integral of charge density: 5.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -3.926053e-03 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -3.344938e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -1.013279e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.542405 -0.546730 -4.325502e-03 l=1 -0.175438 -0.174842 5.965791e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.325608 0.320168 5.439533e-03 l=1 2.250 0.739399 0.740298 -8.995908e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.175438 -0.175342 9.576808e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.914004 0.913662 3.424306e-04 truncating v[l=0] at i = 1257 truncating v[l=1] at i = 1257 truncating v[l=2] at i = 1257