PSGen-1.6.0 PSgen arguments: -element Al -xc PBE -smooth_v -bound l=0:rc=1.3 -bound l=1:rc=1.6 -scat l=2:rc=1.6 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.6 Scattering state(s): l=2: rc = 1.6, rmch = 4 Al Z=13 [Ne] 3s2 3p1 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 7.692e-08 rmax = 49.495 total charge: 13.000 Full atom solution: Weighted sum of eigenvalues: -135.042579 electron-nucleus energy: -580.369114 Coulomb interaction energy: 112.989089 Exc-Vxc: 5.346981 Total energy: -242.684687 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -55.533539 0.077993 2 0 2.00 -3.974996 0.494347 2 1 6.00 -2.559335 0.424556 3 0 2.00 -0.284914 2.067010 3 1 1.00 -0.099668 2.636924 Energy of l=2 scattering state set to -0.099668 l=0 ic=129 rc: 1.300000 l=1 ic=159 rc: 1.600000 l=2 ic=159 rc: 1.600000 dv: 5.197077 eig: -0.284914 ae_eig: -0.284914 error: 1.325742e-08 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=9.300000e-01 r[icn]: 1.960000e+00 ae_outnorm: 6.956370e-01 ps_outnorm: 6.627811e-01 dl = -4.825098e-01 outnorm error after correction: 8.054390e-11 dv: 1.425932e+00 eig: -9.966781e-02 ae_eig: -9.966781e-02 error: 3.545392e-11 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.010000e+00 r[icn]: 2.410000e+00 ae_outnorm: 7.323519e-01 ps_outnorm: 7.205130e-01 dl = -2.078689e-01 outnorm error after correction: -4.029888e-12 rmch=4.000000e+00 r[imch]=3.990000e+00 u_scatt_ae[l=2] at rmch: 1.043389e+00 u_scatt_pseudo[l=2] at imch: 1.043389e+00 u_scatt_ae[l=2] at imch: 1.043389e+00 l = 2 ae_scat_norm: 9.189262e-01 l = 2 ps_scat_norm: 9.208228e-01 dl = -1.072935e-01 scatt_norm error after correction: -5.482059e-12 integral of charge density: 3.000000e+00 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: 8.093108e-06 matching v polynomial at r=8.000000e-01 l=1 eigenvalue correction: -1.243810e-05 matching v polynomial at r=8.000000e-01 l=2 eigenvalue correction: -5.571104e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.284914 -0.284902 1.200787e-05 l=1 -0.099668 -0.099677 -8.904080e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.695637 0.695656 -1.922816e-05 l=1 2.410 0.732352 0.732303 4.905801e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.099668 -0.099665 2.946632e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 4.000 0.918926 0.918928 -2.083275e-06 truncating v[l=0] at i = 3820 truncating v[l=1] at i = 3820 truncating v[l=2] at i = 3820