Beryllium

Datasets:

name

valence electrons

frozen core electrons

default

2

2

2 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-106.212

2s

2

-5.610

1.50

2p

0

-2.018

1.50

s

0

21.602

1.50

p

0

25.193

1.50

d

0

0.000

1.50

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Be 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/Be.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0001

0.18

0.0003

0.20

0.0004