PSGen-1.6.0 PSgen arguments: -element Nd -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.667e-08 rmax = 49.457 total charge: 60.000 Full atom solution: Weighted sum of eigenvalues: -5962.802960 electron-nucleus energy: -23374.685359 Coulomb interaction energy: 3729.257432 Exc-Vxc: 68.076038 Total energy: -9623.984354 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1595.059561 0.015074 2 0 2.00 -257.989189 0.085438 2 1 6.00 -230.614917 0.068688 3 0 2.00 -55.971846 0.243530 3 1 6.00 -47.340097 0.238273 3 2 10.00 -35.370677 0.195786 4 0 2.00 -11.130815 0.564185 4 1 6.00 -8.304303 0.589353 4 2 10.00 -4.287751 0.615645 4 3 4.00 -0.064411 0.657297 5 0 2.00 -1.487051 1.307046 5 1 6.00 -0.811796 1.489888 6 0 2.00 -0.128712 3.766441 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: 13.072203 eig: -0.128712 ae_eig: -0.128712 error: 4.095452e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.220000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.997728e-01 ps_outnorm: 9.178475e-01 dl = 1.904576e+00 outnorm error after correction: -5.387725e-10 dv: 3.712149e+00 eig: -8.117964e-01 ae_eig: -8.117964e-01 error: -5.944344e-09 l = 1 ae_norm: 9.999979e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.600000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.790459e-01 ps_outnorm: 1.296836e-01 dl = -6.228050e-01 outnorm error after correction: 2.670800e-09 dv: -5.552022e+00 eig: -4.287751e+00 ae_eig: -4.287751e+00 error: -1.309572e-08 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: 2.331695e-02 ps_outnorm: 3.004043e-02 dl = 3.819929e-01 outnorm error after correction: -5.188551e-12 dv: -1.016516e+01 eig: -6.441149e-02 ae_eig: -6.441146e-02 error: -3.278822e-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: 3.283196e-01 ps_outnorm: 4.131980e-01 dl = 9.656213e-01 outnorm error after correction: -2.640271e-09 integral of charge density: 2.200000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 1.436149e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.168814e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.644775e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 5.200381e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.128712 -0.128665 4.716651e-05 l=1 -0.811796 -0.812052 -2.553221e-04 l=2 -4.287751 -4.274356 1.339545e-02 l=3 -0.064411 -0.064808 -3.961148e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.899773 0.899960 -1.872483e-04 l=1 2.250 0.179046 0.178642 4.035312e-04 l=2 1.350 0.023317 0.023536 -2.188322e-04 l=3 1.210 0.328320 0.327563 7.568083e-04 truncating v[l=0] at i = 3847 truncating v[l=1] at i = 3847 truncating v[l=2] at i = 3847 truncating v[l=3] at i = 3847