PSGen-1.6.0 PSgen arguments: -element Gd -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.60 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.6 l=2: rc = 0.9 l=3: rc = 0.8 Gd Z=64 [Xe] 4f7 5d1 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.562e-08 rmax = 49.456 total charge: 64.000 Full atom solution: Weighted sum of eigenvalues: -6978.912121 electron-nucleus energy: -27495.128089 Coulomb interaction energy: 4368.519058 Exc-Vxc: 76.312050 Total energy: -11271.119129 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1841.323322 0.013781 2 0 2.00 -304.026078 0.078515 2 1 6.00 -270.531467 0.063775 3 0 2.00 -67.400481 0.222047 3 1 6.00 -57.025967 0.219631 3 2 10.00 -43.338478 0.178400 4 0 2.00 -13.576589 0.510083 4 1 6.00 -10.157238 0.532907 4 2 10.00 -5.428525 0.556752 4 3 7.00 -0.319598 0.562878 5 0 2.00 -1.827938 1.184648 5 1 6.00 -1.001951 1.350891 5 2 1.00 -0.093085 1.938453 6 0 2.00 -0.151629 3.387167 l=0 ic=179 rc: 1.800000 l=1 ic=159 rc: 1.600000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 8.859972 eig: -0.151629 ae_eig: -0.151629 error: -6.565038e-09 l = 0 ae_norm: 1.000003e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.000000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.389876e-01 ps_outnorm: 8.395157e-01 dl = 2.385143e-02 outnorm error after correction: 9.547918e-15 dv: 1.928641e+00 eig: -1.001951e+00 ae_eig: -1.001951e+00 error: 2.543075e-09 l = 1 ae_norm: 9.999969e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.300000e-01 r[icn]: 2.410000e+00 ae_outnorm: 7.547491e-02 ps_outnorm: 5.429361e-02 dl = -4.605056e-01 outnorm error after correction: 1.860264e-10 dv: 2.920434e+01 eig: -9.308448e-02 ae_eig: -9.308463e-02 error: 1.573594e-07 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=1.040000e+00 r[icn]: 1.350000e+00 ae_outnorm: 9.218968e-01 ps_outnorm: 9.283551e-01 dl = 6.304706e-01 outnorm error after correction: -8.307577e-11 dv: -1.271116e+01 eig: -3.195985e-01 ae_eig: -3.195984e-01 error: -6.459913e-08 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.848047e-01 ps_outnorm: 2.739995e-01 dl = 1.249673e+00 outnorm error after correction: -2.154213e-09 integral of charge density: 1.600000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 1.372070e-05 matching v polynomial at r=8.000000e-01 l=1 eigenvalue correction: 3.534882e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: -7.894526e-06 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: -5.857690e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.151629 -0.151588 4.114611e-05 l=1 -1.001951 -0.999190 2.761729e-03 l=2 -0.093085 -0.093348 -2.630059e-04 l=3 -0.319598 -0.325967 -6.368227e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.838988 0.838898 8.940765e-05 l=1 2.410 0.075475 0.076154 -6.791947e-04 l=2 1.350 0.921897 0.921679 2.175139e-04 l=3 1.210 0.184805 0.183321 1.483338e-03 truncating v[l=0] at i = 3782 truncating v[l=1] at i = 3782 truncating v[l=2] at i = 3782 truncating v[l=3] at i = 3782