Neon

Datasets:

name valence electrons frozen core electrons
default 8 2

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -830.715  
2s 2 -36.402 1.80
2p 6 -13.332 1.80
s 0 -9.190 1.80
p 0 13.879 1.80
d 0 0.000 1.80

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0013
0.18 0.0048
0.20 0.0091