Iron

Datasets:

name valence electrons frozen core electrons
default 8 18

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -6996.385  
2s 2 -819.529  
2p 6 -698.476  
3s 2 -93.993  
3p 6 -60.047  
4s 2 -5.291 2.20
4p 0 -1.326 2.00
3d 6 -7.505 2.00
s 0 21.920 2.20
p 0 25.885 2.00
d 0 19.706 2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0042
0.18 0.0040
0.20 0.0065