PSGen-1.6.1 PSgen arguments: -element C -xc LDA -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8 Bound state(s): l=0: rc = 0.8 l=1: rc = 0.8 C Z=6 1s2 2s2 2p2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.667e-07 rmax = 49.514 total charge: 6.000 Full atom solution: Weighted sum of eigenvalues: -21.305634 electron-nucleus energy: -87.577679 Coulomb interaction energy: 17.632311 Exc-Vxc: 1.497554 Total energy: -37.440392 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -9.952274 0.174022 2 0 2.00 -0.501380 1.213608 2 1 2.00 -0.199163 1.190149 l=0 ic=79 rc: 0.800000 l=1 ic=79 rc: 0.800000 dv: 7.309293 eig: -0.501380 ae_eig: -0.501380 error: -6.103703e-09 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=3.400000e-01 r[icn]: 1.210000e+00 ae_outnorm: 6.630602e-01 ps_outnorm: 6.321382e-01 dl = -3.615377e-01 outnorm error after correction: 7.612699e-11 dv: -1.832502e+00 eig: -1.991629e-01 ae_eig: -1.991629e-01 error: 1.227093e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.900000e-01 r[icn]: 1.210000e+00 ae_outnorm: 6.803238e-01 ps_outnorm: 6.945794e-01 dl = 1.840635e-01 outnorm error after correction: 3.738898e-12 integral of charge density: 4.000000e+00 smooth_v matching v polynomial at r=4.000000e-01 l=0 eigenvalue correction: -5.497991e-05 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: 5.812802e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.501380 -0.501459 -7.880878e-05 l=1 -0.199163 -0.199125 3.745648e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.210 0.663060 0.662998 6.225376e-05 l=1 1.210 0.680324 0.680401 -7.727141e-05 truncating v[l=0] at i = 739 truncating v[l=1] at i = 739