Caesium

Datasets:

name valence electrons frozen core electrons
default 9 46

9 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -35759.954  
2s 2 -5611.108  
2p 6 -5037.584  
3s 2 -1166.584  
3p 6 -981.456  
3d 10 -708.372  
4s 2 -220.108  
4p 6 -160.834  
4d 10 -74.259  
5s 2 -26.706 2.20
6s 1 -2.085 2.20
5p 6 -13.523 2.00
p 0 13.689 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 Cs 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/Cs.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 nan
0.18 0.0021
0.20 0.0027