Krypton

Datasets:

name valence electrons frozen core electrons
default 8 28

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -14147.604  
2s 2 -1863.471  
2p 6 -1648.556  
3s 2 -263.816  
3p 6 -195.208  
3d 10 -81.404  
4s 2 -23.032 2.20
4p 6 -9.248 2.20
s 0 4.180 2.20
p 0 17.963 2.20
d 0 0.000 2.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0021
0.18 0.0030
0.20 0.0023