PSGen-1.6.0 PSgen arguments: -element S -xc PBE -smooth_v -bound l=0:rc=0.9 -bound l=1:rc=1.1 -scat l=2:rc=1.2 Bound state(s): l=0: rc = 0.9 l=1: rc = 1.1 Scattering state(s): l=2: rc = 1.2, rmch = 3 S Z=16 [Ne] 3s2 3p4 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 6.250e-08 rmax = 49.490 total charge: 16.000 Full atom solution: Weighted sum of eigenvalues: -229.200829 electron-nucleus energy: -951.427298 Coulomb interaction energy: 177.282576 Exc-Vxc: 7.437487 Total energy: -399.045918 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -88.416539 0.063243 2 0 2.00 -7.780145 0.388095 2 1 6.00 -5.751478 0.322708 3 0 2.00 -0.634164 1.411992 3 1 4.00 -0.257567 1.596801 Energy of l=2 scattering state set to -0.257567 l=0 ic=89 rc: 0.900000 l=1 ic=109 rc: 1.100000 l=2 ic=119 rc: 1.200000 dv: 14.228189 eig: -0.634164 ae_eig: -0.634164 error: 2.053833e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=7.000000e-01 r[icn]: 1.350000e+00 ae_outnorm: 6.787248e-01 ps_outnorm: 6.459392e-01 dl = -4.829909e-01 outnorm error after correction: -1.374334e-10 dv: 3.728642e+00 eig: -2.575666e-01 ae_eig: -2.575666e-01 error: -2.643379e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.600000e-01 r[icn]: 1.650000e+00 ae_outnorm: 6.360833e-01 ps_outnorm: 6.185701e-01 dl = -2.376436e-01 outnorm error after correction: 1.359712e-11 rmch=3.000000e+00 r[imch]=2.990000e+00 u_scatt_ae[l=2] at rmch: 1.243337e+00 u_scatt_pseudo[l=2] at imch: 1.243337e+00 u_scatt_ae[l=2] at imch: 1.243337e+00 l = 2 ae_scat_norm: 9.304718e-01 l = 2 ps_scat_norm: 9.243298e-01 dl = 2.623232e-01 scatt_norm error after correction: -8.637535e-11 integral of charge density: 6.000000e+00 smooth_v matching v polynomial at r=4.500000e-01 l=0 eigenvalue correction: -8.318871e-05 matching v polynomial at r=5.500000e-01 l=1 eigenvalue correction: -8.016873e-05 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: -3.942923e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.634164 -0.634151 1.300818e-05 l=1 -0.257567 -0.257571 -4.516619e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.350 0.678725 0.678672 5.311422e-05 l=1 1.650 0.636083 0.636010 7.318658e-05 scattering states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=2 -0.257567 -0.257528 3.836721e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=2 3.000 0.930472 0.930456 1.597822e-05 truncating v[l=0] at i = 911 truncating v[l=1] at i = 911 truncating v[l=2] at i = 911