Cobalt

Datasets:

name valence electrons frozen core electrons
default 9 18

9 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -7590.091  
2s 2 -898.765  
2p 6 -769.968  
3s 2 -102.374  
3p 6 -65.642  
4s 2 -5.469 1.90
4p 0 -1.277 2.00
3d 7 -8.204 1.90
s 0 21.743 1.90
p 0 25.934 2.00
d 0 19.007 1.90

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0008
0.18 0.0067
0.20 0.0092