PSGen-1.6.1 PSgen arguments: -element Gd -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.562e-08 rmax = 49.456 total charge: 64.000 Full atom solution: Weighted sum of eigenvalues: -6973.999965 electron-nucleus energy: -27483.861928 Coulomb interaction energy: 4368.345751 Exc-Vxc: 78.777239 Total energy: -11263.568477 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1839.583322 0.013781 2 0 2.00 -303.781278 0.078515 2 1 6.00 -270.447406 0.063775 3 0 2.00 -67.326779 0.222047 3 1 6.00 -57.000688 0.219631 3 2 10.00 -43.339940 0.178400 4 0 2.00 -13.541586 0.510083 4 1 6.00 -10.135566 0.532907 4 2 10.00 -5.423265 0.556752 4 3 7.00 -0.327047 0.562878 5 0 2.00 -1.832485 1.184648 5 1 6.00 -1.005437 1.350891 5 2 1.00 -0.098943 1.959782 6 0 2.00 -0.157080 3.313839 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: 8.817550 eig: -0.157080 ae_eig: -0.157080 error: -6.820721e-10 l = 0 ae_norm: 1.000003e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.990000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.322388e-01 ps_outnorm: 8.329579e-01 dl = 3.145672e-02 outnorm error after correction: 3.330669e-15 dv: 1.909308e+00 eig: -1.005437e+00 ae_eig: -1.005437e+00 error: 2.863882e-10 l = 1 ae_norm: 9.999969e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.200000e-01 r[icn]: 2.410000e+00 ae_outnorm: 7.655740e-02 ps_outnorm: 5.514490e-02 dl = -4.589737e-01 outnorm error after correction: -6.554893e-11 dv: 2.927081e+01 eig: -9.894252e-02 ae_eig: -9.894289e-02 error: 3.710710e-07 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=1.030000e+00 r[icn]: 1.350000e+00 ae_outnorm: 9.218344e-01 ps_outnorm: 9.284544e-01 dl = 6.465963e-01 outnorm error after correction: 1.424227e-10 dv: -1.278633e+01 eig: -3.270473e-01 ae_eig: -3.270471e-01 error: -2.898930e-07 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: 1.842474e-01 ps_outnorm: 2.738889e-01 dl = 1.262968e+00 outnorm error after correction: -2.760145e-10 integral of charge density: 1.600000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -8.376005e-08 matching v polynomial at r=8.000000e-01 l=1 eigenvalue correction: -7.506269e-04 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 6.668278e-07 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.764653e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.157080 -0.157087 -6.229961e-06 l=1 -1.005437 -1.005900 -4.630682e-04 l=2 -0.098943 -0.098874 6.885797e-05 l=3 -0.327047 -0.326215 8.319393e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.832239 0.832267 -2.779036e-05 l=1 2.410 0.076557 0.076441 1.161916e-04 l=2 1.350 0.921834 0.921899 -6.437657e-05 l=3 1.210 0.184247 0.184394 -1.463843e-04 truncating v[l=0] at i = 1421 truncating v[l=1] at i = 1421 truncating v[l=2] at i = 1421 truncating v[l=3] at i = 1421