PSGen-1.6.1 PSgen arguments: -element Ne -xc LDA -smooth_v -bound l=0:rc=0.6 -bound l=1:rc=0.6 Bound state(s): l=0: rc = 0.6 l=1: rc = 0.6 Ne Z=10 1s2 2s2 2p6 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.000e-07 rmax = 49.502 total charge: 10.000 Full atom solution: Weighted sum of eigenvalues: -66.333956 electron-nucleus energy: -310.581839 Coulomb interaction energy: 65.780121 Exc-Vxc: 3.741903 Total energy: -128.372174 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -30.348096 0.102562 2 0 2.00 -1.327071 0.680834 2 1 6.00 -0.497270 0.615951 l=0 ic=59 rc: 0.600000 l=1 ic=59 rc: 0.600000 dv: 9.625712 eig: -1.327071 ae_eig: -1.327071 error: -2.529932e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 9.000000e-01 ae_outnorm: 4.280689e-01 ps_outnorm: 3.769977e-01 dl = -3.848639e-01 outnorm error after correction: -6.525069e-11 dv: -5.312343e+00 eig: -4.972703e-01 ae_eig: -4.972703e-01 error: 4.064553e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=2.500000e-01 r[icn]: 9.000000e-01 ae_outnorm: 4.624599e-01 ps_outnorm: 4.955524e-01 dl = 2.971937e-01 outnorm error after correction: -2.709616e-11 integral of charge density: 8.000000e+00 smooth_v matching v polynomial at r=3.000000e-01 l=0 eigenvalue correction: -1.056322e-03 matching v polynomial at r=3.000000e-01 l=1 eigenvalue correction: 5.229275e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -1.327071 -1.328445 -1.373375e-03 l=1 -0.497270 -0.497036 2.342644e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 0.900 0.428069 0.427661 4.077328e-04 l=1 0.900 0.462460 0.462654 -1.942511e-04 truncating v[l=0] at i = 707 truncating v[l=1] at i = 707