PSGen-1.6.0 PSgen arguments: -element Yb -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 Yb Z=70 [Xe] 4f14 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.429e-08 rmax = 49.454 total charge: 70.000 Full atom solution: Weighted sum of eigenvalues: -8628.845313 electron-nucleus energy: -34612.298824 Coulomb interaction energy: 5521.128514 Exc-Vxc: 90.169014 Total energy: -14059.804813 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2250.742632 0.012340 2 0 2.00 -381.327986 0.070032 2 1 6.00 -336.044628 0.057464 3 0 2.00 -85.950899 0.198901 3 1 6.00 -72.303041 0.194578 3 2 10.00 -55.699804 0.159660 4 0 2.00 -16.909337 0.453460 4 1 6.00 -12.430699 0.473835 4 2 10.00 -6.539061 0.489715 4 3 14.00 -0.110875 0.479071 5 0 2.00 -2.018572 1.068460 5 1 6.00 -1.007870 1.232522 6 0 2.00 -0.144062 3.277220 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: 6.481147 eig: -0.144062 ae_eig: -0.144062 error: -6.166911e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.850000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.126095e-01 ps_outnorm: 7.968790e-01 dl = -4.748523e-01 outnorm error after correction: 2.084998e-10 dv: 2.490267e+00 eig: -1.007870e+00 ae_eig: -1.007870e+00 error: 3.214906e-09 l = 1 ae_norm: 9.999957e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.800000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.125938e-01 ps_outnorm: 8.402747e-02 dl = -4.588245e-01 outnorm error after correction: 5.692542e-10 dv: -1.425133e+01 eig: -6.539061e+00 ae_eig: -6.539061e+00 error: 1.691195e-08 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.400000e-01 r[icn]: 1.350000e+00 ae_outnorm: 3.486472e-03 ps_outnorm: 7.988953e-03 dl = 1.177702e+00 outnorm error after correction: 5.500778e-11 dv: -1.581485e+01 eig: -1.108742e-01 ae_eig: -1.108753e-01 error: 1.120207e-06 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.200000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.462856e-01 ps_outnorm: 2.580771e-01 dl = 1.702850e+00 outnorm error after correction: -1.105988e-08 integral of charge density: 3.200000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 8.677493e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -6.094488e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 5.507629e-02 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.772760e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.144062 -0.144016 4.616746e-05 l=1 -1.007870 -1.011379 -3.509084e-03 l=2 -6.539061 -6.489459 4.960221e-02 l=3 -0.110875 -0.108491 2.383808e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.812610 0.813372 -7.621959e-04 l=1 2.100 0.112594 0.111326 1.268162e-03 l=2 1.350 0.003486 0.003583 -9.647853e-05 l=3 1.210 0.146286 0.146403 -1.174600e-04 truncating v[l=0] at i = 3468 truncating v[l=1] at i = 3468 truncating v[l=2] at i = 3468 truncating v[l=3] at i = 3468