Gallium

Datasets:

name

valence electrons

frozen core electrons

default

3

28

3 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-10224.361

2s

2

-1261.850

2p

6

-1098.885

3s

2

-148.061

3p

6

-98.869

3d

10

-19.156

4s

2

-8.945

2.20

4p

1

-2.580

2.20

s

0

18.266

2.20

p

0

24.631

2.20

d

0

0.000

2.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0003

0.18

0.0009

0.20

0.0013