Rubidium

Datasets:

name valence electrons frozen core electrons
default 9 28

9 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -15025.358  
2s 2 -2007.455  
2p 6 -1780.314  
3s 2 -297.880  
3p 6 -224.891  
3d 10 -103.967  
4s 2 -31.879 2.60
5s 1 -2.231 2.60
4p 6 -15.966 2.40
p 0 11.245 2.40
d 0 0.000 2.30

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0018
0.18 0.0016
0.20 0.0042