PSGen-1.6.0 PSgen arguments: -element Pr -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 Pr Z=59 [Xe] 4f3 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.695e-08 rmax = 49.458 total charge: 59.000 Full atom solution: Weighted sum of eigenvalues: -5725.005300 electron-nucleus energy: -22411.304491 Coulomb interaction energy: 3578.413599 Exc-Vxc: 66.088322 Total energy: -9237.330577 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1536.767634 0.015334 2 0 2.00 -247.226764 0.086799 2 1 6.00 -221.200570 0.069794 3 0 2.00 -53.337274 0.247211 3 1 6.00 -45.095378 0.241879 3 2 10.00 -33.529739 0.198779 4 0 2.00 -10.601872 0.578617 4 1 6.00 -7.909796 0.604409 4 2 10.00 -4.061036 0.631351 4 3 3.00 -0.046014 0.688890 5 0 2.00 -1.434261 1.339614 5 1 6.00 -0.789155 1.526857 6 0 2.00 -0.127245 3.857145 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: 14.590341 eig: -0.127245 ae_eig: -0.127245 error: -8.602767e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.260000e+00 r[icn]: 2.700000e+00 ae_outnorm: 9.071209e-01 ps_outnorm: 9.282614e-01 dl = 2.650329e+00 outnorm error after correction: -1.154494e-08 dv: 3.953746e+00 eig: -7.891549e-01 ae_eig: -7.891549e-01 error: 2.762560e-09 l = 1 ae_norm: 9.999981e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.700000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.963898e-01 ps_outnorm: 1.433114e-01 dl = -6.436485e-01 outnorm error after correction: -8.017656e-11 dv: -4.704662e+00 eig: -4.061036e+00 ae_eig: -4.061036e+00 error: -3.074795e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.800000e-01 r[icn]: 1.350000e+00 ae_outnorm: 2.847488e-02 ps_outnorm: 3.503439e-02 dl = 3.191690e-01 outnorm error after correction: -5.458499e-11 dv: -9.560545e+00 eig: -4.601448e-02 ae_eig: -4.601445e-02 error: -2.728971e-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: 3.669332e-01 ps_outnorm: 4.472435e-01 dl = 9.010394e-01 outnorm error after correction: -5.025824e-09 integral of charge density: 2.100000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 4.515677e-07 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.053267e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.287127e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.748019e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.127245 -0.127203 4.213864e-05 l=1 -0.789155 -0.789423 -2.686147e-04 l=2 -4.061036 -4.050578 1.045820e-02 l=3 -0.046014 -0.046297 -2.828191e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.907121 0.907280 -1.586728e-04 l=1 2.250 0.196390 0.195973 4.164651e-04 l=2 1.350 0.028475 0.028688 -2.129740e-04 l=3 1.210 0.366933 0.366219 7.140001e-04 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999 truncating v[l=3] at i = 3999