PSGen-1.6.1 PSgen arguments: -element P -xc LDA -smooth_v -bound l=0:rc=1.0 -bound l=1:rc=1.2 -scat l=2:rc=1.3 Bound state(s): l=0: rc = 1 l=1: rc = 1.2 Scattering state(s): l=2: rc = 1.3, rmch = 3.25 P Z=15 [Ne] 3s2 3p3 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 6.667e-08 rmax = 49.492 total charge: 15.000 Full atom solution: Weighted sum of eigenvalues: -194.417626 electron-nucleus energy: -813.889950 Coulomb interaction energy: 153.393166 Exc-Vxc: 7.023801 Total energy: -340.786990 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -76.294355 0.067280 2 0 2.00 -6.362896 0.418992 2 1 6.00 -4.575836 0.352182 3 0 2.00 -0.515243 1.549564 3 1 3.00 -0.205873 1.824778 Energy of l=2 scattering state set to -0.205873 l=0 ic=99 rc: 1.000000 l=1 ic=119 rc: 1.200000 l=2 ic=129 rc: 1.300000 dv: 10.732612 eig: -0.515243 ae_eig: -0.515243 error: 5.020121e-09 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=7.700000e-01 r[icn]: 1.500000e+00 ae_outnorm: 6.792043e-01 ps_outnorm: 6.479961e-01 dl = -4.612046e-01 outnorm error after correction: -3.461955e-10 dv: 3.502577e+00 eig: -2.058726e-01 ae_eig: -2.058726e-01 error: -9.378835e-10 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=7.000000e-01 r[icn]: 1.800000e+00 ae_outnorm: 6.748659e-01 ps_outnorm: 6.560258e-01 dl = -2.701524e-01 outnorm error after correction: 1.166447e-10 rmch=3.250000e+00 r[imch]=3.240000e+00 u_scatt_ae[l=2] at rmch: 1.183213e+00 u_scatt_pseudo[l=2] at imch: 1.183213e+00 u_scatt_ae[l=2] at imch: 1.183213e+00 l = 2 ae_scat_norm: 9.320347e-01 l = 2 ps_scat_norm: 9.287631e-01 dl = 1.446065e-01 scatt_norm error after correction: 4.805489e-12 integral of charge density: 5.000000e+00 smooth_v matching v polynomial at r=5.000000e-01 l=0 eigenvalue correction: -1.261836e-05 matching v polynomial at r=6.000000e-01 l=1 eigenvalue correction: -1.156341e-05 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 7.748454e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.515243 -0.515243 5.319077e-07 l=1 -0.205873 -0.205874 -9.372788e-07 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.500 0.679204 0.679193 1.093024e-05 l=1 1.800 0.674866 0.674851 1.440388e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.205873 -0.205865 7.588629e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.250 0.932035 0.932028 7.044382e-06 truncating v[l=0] at i = 964 truncating v[l=1] at i = 964 truncating v[l=2] at i = 964