Beryllium

Datasets:

name valence electrons frozen core electrons
default 2 2

2 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -106.212  
2s 2 -5.610 1.50
2p 0 -2.018 1.50
s 0 21.602 1.50
p 0 25.193 1.50
d 0 0.000 1.50

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0001
0.18 0.0003
0.20 0.0004