PSGen-1.6.0 PSgen arguments: -element Si -xc PBE -smooth_v -bound l=0:rc=1.1 -bound l=1:rc=1.3 -scat l=2:rc=1.3 Bound state(s): l=0: rc = 1.1 l=1: rc = 1.3 Scattering state(s): l=2: rc = 1.3, rmch = 3.25 Si Z=14 [Ne] 3s2 3p2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 7.143e-08 rmax = 49.493 total charge: 14.000 Full atom solution: Weighted sum of eigenvalues: -163.682205 electron-nucleus energy: -691.900051 Coulomb interaction energy: 132.158475 Exc-Vxc: 6.003838 Total energy: -289.836841 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -65.632002 0.072392 2 0 2.00 -5.126548 0.452639 2 1 6.00 -3.511736 0.384584 3 0 2.00 -0.397365 1.771634 3 1 2.00 -0.149981 2.149821 Energy of l=2 scattering state set to -0.149981 l=0 ic=109 rc: 1.100000 l=1 ic=129 rc: 1.300000 l=2 ic=129 rc: 1.300000 dv: 8.434011 eig: -0.397365 ae_eig: -0.397365 error: -7.095706e-08 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=8.700000e-01 r[icn]: 1.650000e+00 ae_outnorm: 7.115790e-01 ps_outnorm: 6.846071e-01 dl = -4.387463e-01 outnorm error after correction: -1.903588e-11 dv: 3.160444e+00 eig: -1.499815e-01 ae_eig: -1.499815e-01 error: 1.925053e-10 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=7.900000e-01 r[icn]: 1.960000e+00 ae_outnorm: 7.355981e-01 ps_outnorm: 7.205333e-01 dl = -2.659392e-01 outnorm error after correction: 7.135870e-11 rmch=3.250000e+00 r[imch]=3.240000e+00 u_scatt_ae[l=2] at rmch: 1.148573e+00 u_scatt_pseudo[l=2] at imch: 1.148573e+00 u_scatt_ae[l=2] at imch: 1.148573e+00 l = 2 ae_scat_norm: 9.406900e-01 l = 2 ps_scat_norm: 9.397221e-01 dl = 4.388801e-02 scatt_norm error after correction: -2.231548e-14 integral of charge density: 4.000000e+00 smooth_v matching v polynomial at r=5.500000e-01 l=0 eigenvalue correction: 1.810702e-05 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -2.584647e-05 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: -1.560074e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.397365 -0.397331 3.340758e-05 l=1 -0.149981 -0.149994 -1.293411e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.650 0.711579 0.711611 -3.218442e-05 l=1 1.960 0.735598 0.735538 5.995425e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.149981 -0.149971 1.074509e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.250 0.940690 0.940691 -1.251646e-06 truncating v[l=0] at i = 3242 truncating v[l=1] at i = 3242 truncating v[l=2] at i = 3242