Bromine

Datasets:

name valence electrons frozen core electrons
default 7 28

7 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -13308.425  
2s 2 -1732.231  
2p 6 -1528.639  
3s 2 -237.945  
3p 6 -173.508  
3d 10 -66.720  
4s 2 -20.121 2.10
4p 5 -7.861 2.10
s 0 7.091 2.10
p 0 19.351 2.10
d 0 0.000 2.10

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0011
0.18 0.0005
0.20 0.0013