Zinc

Datasets:

name valence electrons frozen core electrons
default 12 18

12 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -9520.906  
2s 2 -1157.929  
2p 6 -1004.071  
3s 2 -129.178  
3p 6 -83.411  
4s 2 -5.977 2.43
4p 0 -1.117 2.40
3d 10 -10.142 2.23
s 0 21.234 2.43
p 0 26.095 2.40
d 0 17.070 2.23

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Zn 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/Zn.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0007
0.18 0.0007
0.20 0.0009