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 (blue line) and atomization energy (orange 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