PSGen-1.6.0 PSgen arguments: -element Ho -xc PBE -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Ho Z=67 [Xe] 4f11 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.493e-08 rmax = 49.455 total charge: 67.000 Full atom solution: Weighted sum of eigenvalues: -7771.386850 electron-nucleus energy: -30920.225571 Coulomb interaction energy: 4928.076369 Exc-Vxc: 83.115306 Total energy: -12616.347913 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2039.622758 0.013109 2 0 2.00 -341.155812 0.074136 2 1 6.00 -302.206497 0.060193 3 0 2.00 -76.195191 0.210122 3 1 6.00 -64.295136 0.205564 3 2 10.00 -49.207498 0.168741 4 0 2.00 -15.050031 0.483530 4 1 6.00 -11.134845 0.505211 4 2 10.00 -5.848894 0.522108 4 3 11.00 -0.115579 0.522108 5 0 2.00 -1.851371 1.124960 5 1 6.00 -0.950644 1.297329 6 0 2.00 -0.139247 3.405274 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 7.612496 eig: -0.139247 ae_eig: -0.139247 error: -6.667015e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.960000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.413530e-01 ps_outnorm: 8.366163e-01 dl = -1.949154e-01 outnorm error after correction: -1.020894e-11 dv: 3.198426e+00 eig: -9.506440e-01 ae_eig: -9.506440e-01 error: 4.478161e-09 l = 1 ae_norm: 9.999964e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.900000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.398290e-01 ps_outnorm: 1.022636e-01 dl = -5.310031e-01 outnorm error after correction: 1.006588e-09 dv: -1.160963e+01 eig: -5.848894e+00 ae_eig: -5.848894e+00 error: -4.734180e-08 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.500000e-01 r[icn]: 1.350000e+00 ae_outnorm: 6.092648e-03 ps_outnorm: 1.153665e-02 dl = 9.039114e-01 outnorm error after correction: -8.649769e-11 dv: -1.421399e+01 eig: -1.155895e-01 ae_eig: -1.155795e-01 error: -9.978390e-06 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: 1.795853e-01 ps_outnorm: 2.853793e-01 dl = 1.465107e+00 outnorm error after correction: -2.174036e-09 integral of charge density: 2.900000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 4.373727e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -3.652476e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 4.596956e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 1.935831e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.139247 -0.139184 6.365180e-05 l=1 -0.950644 -0.952189 -1.544680e-03 l=2 -5.848894 -5.808855 4.003894e-02 l=3 -0.115579 -0.114961 6.181827e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.841353 0.841897 -5.438222e-04 l=1 2.100 0.139829 0.138942 8.874236e-04 l=2 1.350 0.006093 0.006238 -1.456457e-04 l=3 1.210 0.179585 0.179276 3.096780e-04 truncating v[l=0] at i = 3537 truncating v[l=1] at i = 3537 truncating v[l=2] at i = 3537 truncating v[l=3] at i = 3537