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.

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 |