PSGen-1.6.1 PSgen arguments: -element Si -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 7.143e-08 rmax = 49.493 total charge: 14.000 Full atom solution: Weighted sum of eigenvalues: -163.097679 electron-nucleus energy: -690.495891 Coulomb interaction energy: 132.018768 Exc-Vxc: 6.296720 Total energy: -288.819727 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -65.357537 0.072392 2 0 2.00 -5.098389 0.452639 2 1 6.00 -3.513254 0.384584 3 0 2.00 -0.399974 1.771634 3 1 2.00 -0.153177 2.128040 Energy of l=2 scattering state set to -0.153177 l=0 ic=109 rc: 1.100000 l=1 ic=129 rc: 1.300000 l=2 ic=129 rc: 1.300000 dv: 8.610419 eig: -0.399974 ae_eig: -0.399974 error: 1.770070e-10 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=8.800000e-01 r[icn]: 1.650000e+00 ae_outnorm: 7.069567e-01 ps_outnorm: 6.793516e-01 dl = -4.405571e-01 outnorm error after correction: 1.225209e-11 dv: 3.085577e+00 eig: -1.531773e-01 ae_eig: -1.531773e-01 error: 3.662263e-10 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=8.300000e-01 r[icn]: 1.960000e+00 ae_outnorm: 7.334028e-01 ps_outnorm: 7.197482e-01 dl = -2.411293e-01 outnorm error after correction: -9.052203e-12 rmch=3.250000e+00 r[imch]=3.240000e+00 u_scatt_ae[l=2] at rmch: 1.151866e+00 u_scatt_pseudo[l=2] at imch: 1.151866e+00 u_scatt_ae[l=2] at imch: 1.151866e+00 l = 2 ae_scat_norm: 9.403393e-01 l = 2 ps_scat_norm: 9.398207e-01 dl = 2.330831e-02 scatt_norm error after correction: 1.104450e-12 integral of charge density: 4.000000e+00 smooth_v matching v polynomial at r=5.500000e-01 l=0 eigenvalue correction: -5.355869e-06 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -5.656268e-06 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 2.671976e-07 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.399974 -0.399973 6.359037e-07 l=1 -0.153177 -0.153178 -8.232507e-07 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.650 0.706957 0.706951 6.185967e-06 l=1 1.960 0.733403 0.733392 1.045846e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.153177 -0.153173 4.650658e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.250 0.940339 0.940336 3.000332e-06 truncating v[l=0] at i = 955 truncating v[l=1] at i = 955 truncating v[l=2] at i = 955