Hydrogen

Datasets:

name valence electrons frozen core electrons
default 1 0

1 valence electron

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 1 -6.494 0.90
s 0 20.717 0.90
p 0 0.000 0.90

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0001
0.18 0.0000
0.20 0.0009