PSGen-1.6.1 PSgen arguments: -element Y -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.564e-08 rmax = 49.468 total charge: 39.000 Full atom solution: Weighted sum of eigenvalues: -2016.998520 electron-nucleus energy: -8145.667294 Coulomb interaction energy: 1398.711628 Exc-Vxc: 34.323085 Total energy: -3381.387064 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -618.939001 0.024644 2 0 2.00 -84.836887 0.140882 2 1 6.00 -75.591760 0.112541 3 0 2.00 -13.518407 0.419418 3 1 6.00 -10.519839 0.414956 3 2 10.00 -5.564379 0.357250 4 0 2.00 -1.763601 1.121990 4 1 6.00 -1.026816 1.235361 4 2 1.00 -0.097232 1.796262 5 0 2.00 -0.155606 3.304727 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: 7.554776 eig: -0.155606 ae_eig: -0.155606 error: -6.139229e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.940000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.223316e-01 ps_outnorm: 8.222461e-01 dl = -3.328303e-03 outnorm error after correction: -8.406609e-13 dv: 3.005055e+00 eig: -1.026816e+00 ae_eig: -1.026816e+00 error: 1.060204e-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: 1.652007e-01 ps_outnorm: 1.317621e-01 dl = -4.378920e-01 outnorm error after correction: -2.419162e-11 rmch=4.000000e+00 r[imch]=3.990000e+00 u_scatt_ae[l=2] at rmch: 5.797448e-01 u_scatt_pseudo[l=2] at imch: 5.797448e-01 u_scatt_ae[l=2] at imch: 5.797448e-01 l = 2 ae_scat_norm: 9.860781e-01 l = 2 ps_scat_norm: 9.697173e-01 dl = 9.474965e-02 scatt_norm error after correction: -3.185185e-11 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 4.644887e-06 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -4.415960e-04 matching v polynomial at r=8.000000e-01 l=2 eigenvalue correction: 3.994537e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.155606 -0.155596 9.483989e-06 l=1 -1.026816 -1.026977 -1.615388e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.822332 0.822385 -5.351870e-05 l=1 1.960 0.165201 0.165105 9.601918e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.150000 -0.149876 1.244854e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.000 0.986078 0.985364 7.142078e-04 truncating v[l=0] at i = 3810 truncating v[l=1] at i = 3810 truncating v[l=2] at i = 3810