Fluorine

Datasets:

name

valence electrons

frozen core electrons

default

7

2

7 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-663.321

2s

2

-29.898

1.20

2p

5

-11.110

1.20

s

0

-2.687

1.20

p

0

16.101

1.20

d

0

0.000

1.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0023

0.18

0.0242

0.20

0.0702