Silicon

Datasets:

name

valence electrons

frozen core electrons

default

4

10

4 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-1785.696

2s

2

-139.488

2p

6

-95.559

3s

2

-10.812

2.00

3p

2

-4.081

2.00

s

0

16.399

2.00

p

0

23.131

2.00

d

0

0.000

2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

nan

0.18

0.0001

0.20

0.0003