Oxygen

Datasets:

name

valence electrons

frozen core electrons

default

6

2

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-514.668

2s

2

-23.961

1.30

2p

4

-9.029

1.13

s

0

3.251

1.30

p

0

18.182

1.13

d

0

0.000

1.17

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0007

0.18

0.0027

0.20

0.0047