Argon

Datasets:

name valence electrons frozen core electrons
default 8 10

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -3119.584  
2s 2 -296.942  
2p 6 -229.889  
3s 2 -24.282 1.60
3p 6 -10.269 1.60
s 0 2.930 1.60
p 0 16.942 1.60
d 0 0.000 1.60

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0015
0.18 0.0015
0.20 0.0011