PSGen-1.6.0 PSgen arguments: -element Y -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.30 -scat l=2:rc=1.60:e=-0.15 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.3 Scattering state(s): l=2: rc = 1.6, rmch = 4, e = -0.15 Y Z=39 [Kr] 4d1 5s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.564e-08 rmax = 49.468 total charge: 39.000 Full atom solution: Weighted sum of eigenvalues: -2019.348970 electron-nucleus energy: -8150.829448 Coulomb interaction energy: 1398.932624 Exc-Vxc: 33.088906 Total energy: -3385.192689 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -619.867331 0.024644 2 0 2.00 -84.945989 0.140882 2 1 6.00 -75.624401 0.112541 3 0 2.00 -13.559614 0.419418 3 1 6.00 -10.535617 0.414956 3 2 10.00 -5.556595 0.361091 4 0 2.00 -1.763769 1.121990 4 1 6.00 -1.025920 1.235361 4 2 1.00 -0.092453 1.777152 5 0 2.00 -0.150767 3.340263 l=2: setting eigenvalue to e = -0.150000 Energy of l=2 scattering state set to -0.150000 l=0 ic=179 rc: 1.800000 l=1 ic=129 rc: 1.300000 l=2 ic=159 rc: 1.600000 dv: 7.597592 eig: -0.150767 ae_eig: -0.150767 error: 5.959024e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.960000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.299039e-01 ps_outnorm: 8.293794e-01 dl = -2.105384e-02 outnorm error after correction: -3.863576e-14 dv: 3.014340e+00 eig: -1.025920e+00 ae_eig: -1.025920e+00 error: -8.776962e-09 l = 1 ae_norm: 9.999994e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.800000e-01 r[icn]: 1.960000e+00 ae_outnorm: 1.633160e-01 ps_outnorm: 1.304005e-01 dl = -4.373751e-01 outnorm error after correction: 2.857066e-10 rmch=4.000000e+00 r[imch]=3.990000e+00 u_scatt_ae[l=2] at rmch: 6.004981e-01 u_scatt_pseudo[l=2] at imch: 6.004981e-01 u_scatt_ae[l=2] at imch: 6.004981e-01 l = 2 ae_scat_norm: 9.850490e-01 l = 2 ps_scat_norm: 9.720654e-01 dl = 7.592122e-02 scatt_norm error after correction: -1.270339e-11 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 2.840321e-05 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: 7.934545e-04 matching v polynomial at r=8.000000e-01 l=2 eigenvalue correction: 3.580697e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.150767 -0.150772 -4.838419e-06 l=1 -1.025920 -1.025726 1.943539e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.829904 0.829930 -2.601518e-05 l=1 1.960 0.163316 0.163477 -1.611200e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.150000 -0.149842 1.580459e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.000 0.985049 0.983809 1.239562e-03 truncating v[l=0] at i = 3764 truncating v[l=1] at i = 3764 truncating v[l=2] at i = 3764