PSGen-1.6.0 PSgen arguments: -element Sr -xc PBE -smooth_v -bound l=0:rc=2.00 -bound l=1:rc=1.50 -scat l=2:rc=2.00 Bound state(s): l=0: rc = 2 l=1: rc = 1.5 Scattering state(s): l=2: rc = 2, rmch = 5 Sr Z=38 [Kr] 5s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.632e-08 rmax = 49.469 total charge: 38.000 Full atom solution: Weighted sum of eigenvalues: -1889.145134 electron-nucleus energy: -7657.175160 Coulomb interaction energy: 1322.072653 Exc-Vxc: 31.724892 Total energy: -3179.492895 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -585.689300 0.025410 2 0 2.00 -79.306060 0.144954 2 1 6.00 -70.466507 0.115825 3 0 2.00 -12.266174 0.435599 3 1 6.00 -9.413469 0.426391 3 2 10.00 -4.704472 0.375090 4 0 2.00 -1.503063 1.189017 4 1 6.00 -0.838698 1.323067 5 0 2.00 -0.129587 3.689454 Energy of l=2 scattering state set to -0.129587 l=0 ic=199 rc: 2.000000 l=1 ic=149 rc: 1.500000 l=2 ic=199 rc: 2.000000 dv: 5.326450 eig: -0.129587 ae_eig: -0.129587 error: -5.715018e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.100000e+00 r[icn]: 3.000000e+00 ae_outnorm: 8.161516e-01 ps_outnorm: 8.081223e-01 dl = -2.658118e-01 outnorm error after correction: -1.498834e-11 dv: 1.502644e+00 eig: -8.386982e-01 ae_eig: -8.386982e-01 error: 1.135730e-10 l = 1 ae_norm: 9.999996e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.300000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.236136e-01 ps_outnorm: 1.012175e-01 dl = -3.412979e-01 outnorm error after correction: -1.395302e-11 rmch=5.000000e+00 r[imch]=4.990000e+00 u_scatt_ae[l=2] at rmch: 7.395110e-01 u_scatt_pseudo[l=2] at imch: 7.395110e-01 u_scatt_ae[l=2] at imch: 7.395110e-01 l = 2 ae_scat_norm: 9.611442e-01 l = 2 ps_scat_norm: 9.262277e-01 dl = 3.426308e-01 scatt_norm error after correction: 1.040241e-10 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=1.000000e+00 l=0 eigenvalue correction: 1.173523e-05 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: 2.701745e-03 matching v polynomial at r=1.000000e+00 l=2 eigenvalue correction: -2.103827e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.129587 -0.129617 -3.085247e-05 l=1 -0.838698 -0.837996 7.019658e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 3.000 0.816152 0.815892 2.600001e-04 l=1 2.250 0.123614 0.124114 -4.999420e-04 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.129587 -0.129854 -2.670163e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 5.000 0.961144 0.964153 -3.008839e-03 truncating v[l=0] at i = 3658 truncating v[l=1] at i = 3658 truncating v[l=2] at i = 3658