Aluminium

Datasets:

name valence electrons frozen core electrons
default 3 10

3 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -1510.974  
2s 2 -108.157  
2p 6 -69.643  
3s 2 -7.753 2.05
3p 1 -2.712 2.05
s 0 19.459 2.05
p 0 24.499 2.05
d 0 0.000 2.05

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 2.1043
0.18 nan
0.20 0.0011