PSGen-1.6.1 PSgen arguments: -element Nd -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.50 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.5 l=2: rc = 0.9 l=3: rc = 0.8 Nd Z=60 [Xe] 4f4 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.667e-08 rmax = 49.457 total charge: 60.000 Full atom solution: Weighted sum of eigenvalues: -5958.336851 electron-nucleus energy: -23364.672092 Coulomb interaction energy: 3729.086325 Exc-Vxc: 70.323907 Total energy: -9617.099269 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1593.467398 0.015074 2 0 2.00 -257.771856 0.085438 2 1 6.00 -230.540649 0.068688 3 0 2.00 -55.905210 0.243530 3 1 6.00 -47.316908 0.238273 3 2 10.00 -35.373227 0.195786 4 0 2.00 -11.100395 0.564185 4 1 6.00 -8.285442 0.589353 4 2 10.00 -4.283627 0.615645 4 3 4.00 -0.071221 0.657297 5 0 2.00 -1.490966 1.307046 5 1 6.00 -0.814386 1.489888 6 0 2.00 -0.133730 3.685140 l=0 ic=179 rc: 1.800000 l=1 ic=149 rc: 1.500000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 12.985075 eig: -0.133730 ae_eig: -0.133730 error: -5.617085e-11 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.210000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.939017e-01 ps_outnorm: 9.128640e-01 dl = 1.893385e+00 outnorm error after correction: 1.955634e-09 dv: 3.763927e+00 eig: -8.143863e-01 ae_eig: -8.143863e-01 error: -3.452336e-09 l = 1 ae_norm: 9.999979e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.500000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.812145e-01 ps_outnorm: 1.304111e-01 dl = -6.303326e-01 outnorm error after correction: -5.199405e-09 dv: -5.646845e+00 eig: -4.283627e+00 ae_eig: -4.283627e+00 error: -3.780730e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.700000e-01 r[icn]: 1.350000e+00 ae_outnorm: 2.347732e-02 ps_outnorm: 3.043003e-02 dl = 3.935683e-01 outnorm error after correction: -7.129922e-12 dv: -1.028752e+01 eig: -7.122109e-02 ae_eig: -7.122106e-02 error: -2.781966e-08 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.500000e-01 r[icn]: 1.210000e+00 ae_outnorm: 3.270713e-01 ps_outnorm: 4.128077e-01 dl = 9.816522e-01 outnorm error after correction: -9.486765e-10 integral of charge density: 2.200000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -2.942715e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -2.150662e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.849000e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 1.817001e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.133730 -0.133751 -2.119739e-05 l=1 -0.814386 -0.815716 -1.329260e-03 l=2 -4.283627 -4.279666 3.961074e-03 l=3 -0.071221 -0.069411 1.809618e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.893902 0.893975 -7.309303e-05 l=1 2.250 0.181214 0.180394 8.202121e-04 l=2 1.350 0.023477 0.023520 -4.278323e-05 l=3 1.210 0.327071 0.327959 -8.875368e-04 truncating v[l=0] at i = 3611 truncating v[l=1] at i = 3611 truncating v[l=2] at i = 3611 truncating v[l=3] at i = 3611