Aluminium

Datasets:

name

valence electrons

frozen core electrons

default

3

10

3 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-1510.974

2s

2

-108.157

2p

6

-69.643

3s

2

-7.753

2.05

3p

1

-2.712

2.05

s

0

19.459

2.05

p

0

24.499

2.05

d

0

0.000

2.05

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

2.1043

0.18

nan

0.20

0.0011