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