PSGen-1.6.1 PSgen arguments: -element Fr -xc LDA -smooth_v -bound l=0:rc=2.50 -bound l=1:rc=2.00 -scat l=2:rc=2.00 Bound state(s): l=0: rc = 2.5 l=1: rc = 2 Scattering state(s): l=2: rc = 2, rmch = 5 Fr Z=87 [Rn] 7s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.149e-08 rmax = 49.448 total charge: 87.000 Full atom solution: Weighted sum of eigenvalues: -15207.672807 electron-nucleus energy: -60936.390548 Coulomb interaction energy: 9174.665172 Exc-Vxc: 136.231502 Total energy: -24246.106476 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3724.293079 0.008904 2 0 2.00 -681.358715 0.051983 2 1 6.00 -575.925511 0.044012 3 0 2.00 -168.057784 0.147525 3 1 6.00 -138.361219 0.149171 3 2 10.00 -110.391685 0.120815 4 0 2.00 -40.628315 0.327984 4 1 6.00 -30.910867 0.350564 4 2 10.00 -20.401652 0.354476 4 3 14.00 -8.985176 0.313744 5 0 2.00 -8.155613 0.697527 5 1 6.00 -5.275852 0.779387 5 2 10.00 -2.120336 0.900334 6 0 2.00 -1.054518 1.568071 6 1 6.00 -0.453507 1.914750 7 0 1.00 -0.085846 4.499807 Energy of l=2 scattering state set to -0.085846 l=0 ic=249 rc: 2.500000 l=1 ic=199 rc: 2.000000 l=2 ic=199 rc: 2.000000 dv: 3.909530 eig: -0.085846 ae_eig: -0.085846 error: -3.059484e-10 l = 0 ae_norm: 9.999988e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.630000e+00 r[icn]: 3.750000e+00 ae_outnorm: 8.119394e-01 ps_outnorm: 7.998946e-01 dl = -3.973782e-01 outnorm error after correction: -3.736533e-11 dv: 2.023457e+00 eig: -4.535065e-01 ae_eig: -4.535065e-01 error: 8.649202e-10 l = 1 ae_norm: 9.999977e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=7.100000e-01 r[icn]: 3.000000e+00 ae_outnorm: 1.642093e-01 ps_outnorm: 1.151977e-01 dl = -6.293010e-01 outnorm error after correction: 4.425098e-09 rmch=5.000000e+00 r[imch]=4.990000e+00 u_scatt_ae[l=2] at rmch: 7.879360e-01 u_scatt_pseudo[l=2] at imch: 7.879360e-01 u_scatt_ae[l=2] at imch: 7.879360e-01 l = 2 ae_scat_norm: 9.562403e-01 l = 2 ps_scat_norm: 9.731215e-01 dl = -3.573730e-01 scatt_norm error after correction: 2.386356e-10 integral of charge density: 7.000000e+00 smooth_v matching v polynomial at r=1.250000e+00 l=0 eigenvalue correction: 5.937481e-06 matching v polynomial at r=1.000000e+00 l=1 eigenvalue correction: -7.585922e-04 matching v polynomial at r=1.000000e+00 l=2 eigenvalue correction: -5.347596e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.085846 -0.085808 3.794573e-05 l=1 -0.453507 -0.453636 -1.299296e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.750 0.811939 0.812218 -2.787787e-04 l=1 3.000 0.164209 0.163908 3.017958e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.085846 -0.085726 1.199897e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 5.000 0.956240 0.955692 5.488108e-04 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999