PSGen-1.6.1 PSgen arguments: -element Pr -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 Pr Z=59 [Xe] 4f3 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.695e-08 rmax = 49.458 total charge: 59.000 Full atom solution: Weighted sum of eigenvalues: -5720.648445 electron-nucleus energy: -22401.581125 Coulomb interaction energy: 3578.241295 Exc-Vxc: 68.283479 Total energy: -9230.606261 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1535.211156 0.015334 2 0 2.00 -247.016040 0.086799 2 1 6.00 -221.128800 0.069794 3 0 2.00 -53.272380 0.247211 3 1 6.00 -45.072785 0.241879 3 2 10.00 -33.532689 0.198779 4 0 2.00 -10.572529 0.578617 4 1 6.00 -7.891592 0.597855 4 2 10.00 -4.057164 0.631351 4 3 3.00 -0.052610 0.688890 5 0 2.00 -1.438009 1.339614 5 1 6.00 -0.791428 1.526857 6 0 2.00 -0.132113 3.773950 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: 14.479532 eig: -0.132113 ae_eig: -0.132113 error: -8.015208e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.250000e+00 r[icn]: 2.700000e+00 ae_outnorm: 9.016167e-01 ps_outnorm: 9.237919e-01 dl = 2.628506e+00 outnorm error after correction: -1.161005e-08 dv: 4.023654e+00 eig: -7.914285e-01 ae_eig: -7.914285e-01 error: -7.701845e-09 l = 1 ae_norm: 9.999980e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.600000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.986285e-01 ps_outnorm: 1.438050e-01 dl = -6.532036e-01 outnorm error after correction: -2.297268e-11 dv: -4.812873e+00 eig: -4.057164e+00 ae_eig: -4.057164e+00 error: -5.246607e-08 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: 2.867587e-02 ps_outnorm: 3.550839e-02 dl = 3.312517e-01 outnorm error after correction: -2.805589e-11 dv: -9.694217e+00 eig: -5.261017e-02 ae_eig: -5.261014e-02 error: -3.314743e-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: 3.653404e-01 ps_outnorm: 4.465887e-01 dl = 9.175292e-01 outnorm error after correction: 6.009843e-10 integral of charge density: 2.100000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -2.439837e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -1.838664e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.694676e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 1.540166e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.132113 -0.132139 -2.676653e-05 l=1 -0.791428 -0.792560 -1.131515e-03 l=2 -4.057164 -4.053635 3.528559e-03 l=3 -0.052610 -0.051079 1.531277e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.901617 0.901678 -6.166709e-05 l=1 2.250 0.198629 0.197859 7.699075e-04 l=2 1.350 0.028676 0.028724 -4.812453e-05 l=3 1.210 0.365340 0.366281 -9.405499e-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