PSGen-1.6.0 PSgen arguments: -element N -xc PBE -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 N Z=7 1s2 2s2 2p3 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.429e-07 rmax = 49.511 total charge: 7.000 Full atom solution: Weighted sum of eigenvalues: -30.423905 electron-nucleus energy: -128.111589 Coulomb interaction energy: 25.881562 Exc-Vxc: 1.852427 Total energy: -54.453041 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -14.138224 0.147886 2 0 2.00 -0.682907 1.006868 2 1 3.00 -0.260548 0.968020 l=0 ic=79 rc: 0.800000 l=1 ic=79 rc: 0.800000 dv: 5.954920 eig: -0.682907 ae_eig: -0.682907 error: 2.932516e-08 l = 0 ae_norm: 1.000000e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e-02 r[icn]: 1.210000e+00 ae_outnorm: 5.058023e-01 ps_outnorm: 4.601039e-01 dl = -3.859563e-01 outnorm error after correction: 1.161068e-10 dv: -2.340579e+00 eig: -2.605478e-01 ae_eig: -2.605478e-01 error: 1.183502e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.600000e-01 r[icn]: 1.210000e+00 ae_outnorm: 5.514809e-01 ps_outnorm: 5.749780e-01 dl = 2.382568e-01 outnorm error after correction: -3.055078e-11 integral of charge density: 5.000000e+00 smooth_v matching v polynomial at r=4.000000e-01 l=0 eigenvalue correction: 2.005062e-03 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: 1.470205e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.682907 -0.682453 4.539103e-04 l=1 -0.260548 -0.260546 2.000310e-06 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.210 0.505802 0.506752 -9.498443e-04 l=1 1.210 0.551481 0.552162 -6.815163e-04 truncating v[l=0] at i = 831 truncating v[l=1] at i = 831