PSGen-1.6.1 PSgen arguments: -element N -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 N Z=7 1s2 2s2 2p3 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.429e-07 rmax = 49.511 total charge: 7.000 Full atom solution: Weighted sum of eigenvalues: -30.194057 electron-nucleus energy: -127.538762 Coulomb interaction energy: 25.808634 Exc-Vxc: 1.948866 Total energy: -54.053825 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -14.020847 0.147886 2 0 2.00 -0.677011 1.006868 2 1 3.00 -0.266113 0.958545 l=0 ic=79 rc: 0.800000 l=1 ic=79 rc: 0.800000 dv: 6.011223 eig: -0.677011 ae_eig: -0.677011 error: -3.517916e-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: 5.115333e-01 ps_outnorm: 4.654476e-01 dl = -3.879954e-01 outnorm error after correction: 5.378270e-10 dv: -2.400471e+00 eig: -2.661134e-01 ae_eig: -2.661134e-01 error: 1.178670e-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: 5.505184e-01 ps_outnorm: 5.744361e-01 dl = 2.404122e-01 outnorm error after correction: -4.447598e-11 integral of charge density: 5.000000e+00 smooth_v matching v polynomial at r=4.000000e-01 l=0 eigenvalue correction: -3.253945e-04 matching v polynomial at r=4.000000e-01 l=1 eigenvalue correction: 1.593235e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.677011 -0.677385 -3.742093e-04 l=1 -0.266113 -0.265995 1.183187e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.210 0.511533 0.511281 2.524716e-04 l=1 1.210 0.550518 0.550692 -1.738370e-04 truncating v[l=0] at i = 800 truncating v[l=1] at i = 800