Boron

Datasets:

name

valence electrons

frozen core electrons

default

3

2

3 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-180.588

2s

2

-9.443

1.20

2p

1

-3.606

1.20

s

0

17.768

1.20

p

0

23.605

1.20

d

0

0.000

1.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0008

0.18

0.0016

0.20

0.0062