Cadmium

Datasets:

name valence electrons frozen core electrons
default 12 36

12 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -26497.328  
2s 2 -3935.096  
2p 6 -3533.729  
3s 2 -733.437  
3p 6 -601.329  
3d 10 -393.662  
4s 2 -105.821  
4p 6 -66.982  
5s 2 -5.655 2.25
5p 0 -1.186 2.32
4d 10 -11.739 2.20
s 0 21.556 2.25
p 0 26.026 2.32
d 0 15.473 2.20

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Cd dimer relative to completely converged numbers (plane-wave calculation at 1500 eV). Also shown are finite-difference and LCAO (dzp) calculations at gridspacings 0.143 Å, 0.167 Å and 0.200 Å.

../_images/Cd.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0009
0.18 0.0005
0.20 0.0014