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