Potassium

Datasets:

name valence electrons frozen core electrons
default 9 10

9 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -3521.633  
2s 2 -353.364  
2p 6 -280.122  
3s 2 -35.338 2.12
4s 1 -2.319 2.12
3p 6 -18.813 2.09
p 0 8.398 2.09
d 0 0.000 1.77

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0009
0.18 0.0021
0.20 0.0016