Gallium

Datasets:

name valence electrons frozen core electrons
default 3 28

3 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -10224.361  
2s 2 -1261.850  
2p 6 -1098.885  
3s 2 -148.061  
3p 6 -98.869  
3d 10 -19.156  
4s 2 -8.945 2.20
4p 1 -2.580 2.20
s 0 18.266 2.20
p 0 24.631 2.20
d 0 0.000 2.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0003
0.18 0.0009
0.20 0.0013