PSGen-1.6.0 PSgen arguments: -element Po -xc PBE -smooth_v -bound l=0:rc=1.60 -bound l=1:rc=1.45 -scat l=2:rc=1.70 Bound state(s): l=0: rc = 1.6 l=1: rc = 1.45 Scattering state(s): l=2: rc = 1.7, rmch = 4.25 Po Z=84 [Xe] 4f14 5d10 6s2 6p4 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.190e-08 rmax = 49.449 total charge: 84.000 Full atom solution: Weighted sum of eigenvalues: -13828.590757 electron-nucleus energy: -55554.971513 Coulomb interaction energy: 8488.614518 Exc-Vxc: 124.489882 Total energy: -22192.715393 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-3428.365418 0.009436 2 0 2.00 -618.747282 0.054931 2 1 6.00 -527.616485 0.046008 3 0 2.00 -150.170389 0.155637 3 1 6.00 -124.235726 0.155637 3 2 10.00 -98.640119 0.127498 4 0 2.00 -34.926096 0.349432 4 1 6.00 -26.433519 0.369335 4 2 10.00 -16.865319 0.373450 4 3 14.00 -6.362401 0.334284 5 0 2.00 -6.317528 0.750523 5 1 6.00 -3.902336 0.838456 5 2 10.00 -1.221147 0.990045 6 0 2.00 -0.621522 1.781029 6 1 4.00 -0.206607 2.297938 Energy of l=2 scattering state set to -0.206607 l=0 ic=159 rc: 1.600000 l=1 ic=144 rc: 1.450000 l=2 ic=169 rc: 1.700000 dv: 6.219693 eig: -0.621522 ae_eig: -0.621522 error: 1.047430e-08 l = 0 ae_norm: 9.999941e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 2.410000e+00 ae_outnorm: 2.700649e-01 ps_outnorm: 1.600553e-01 dl = -9.787666e-01 outnorm error after correction: 4.044929e-10 dv: 9.105508e+00 eig: -2.066071e-01 ae_eig: -2.066071e-01 error: -1.117064e-08 l = 1 ae_norm: 9.999987e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.040000e+00 r[icn]: 2.180000e+00 ae_outnorm: 7.086342e-01 ps_outnorm: 6.680745e-01 dl = -7.370797e-01 outnorm error after correction: -3.609073e-09 rmch=4.250000e+00 r[imch]=4.240000e+00 u_scatt_ae[l=2] at rmch: 1.136380e+00 u_scatt_pseudo[l=2] at imch: 1.136380e+00 u_scatt_ae[l=2] at imch: 1.136380e+00 l = 2 ae_scat_norm: 9.188898e-01 l = 2 ps_scat_norm: 9.088560e-01 dl = 1.616055e+00 scatt_norm error after correction: 5.886795e-09 integral of charge density: 6.000000e+00 smooth_v matching v polynomial at r=8.000000e-01 l=0 eigenvalue correction: -5.587995e-03 matching v polynomial at r=7.300000e-01 l=1 eigenvalue correction: -4.222721e-05 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -2.117660e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.621522 -0.628012 -6.489747e-03 l=1 -0.206607 -0.205860 7.473296e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.410 0.270065 0.263802 6.263263e-03 l=1 2.180 0.708634 0.709717 -1.082269e-03 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.206607 -0.206707 -1.003963e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.250 0.918890 0.918486 4.034647e-04 truncating v[l=0] at i = 2892 truncating v[l=1] at i = 2892 truncating v[l=2] at i = 2892