Xenon

Datasets:

name valence electrons frozen core electrons
default 8 46

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -34322.891  
2s 2 -5343.955  
2p 6 -4800.288  
3s 2 -1093.126  
3p 6 -916.815  
3d 10 -653.650  
4s 2 -197.232  
4p 6 -141.293  
4d 10 -59.392  
5s 2 -19.711 2.27
5p 6 -8.237 2.40
s 0 7.500 2.27
p 0 18.975 2.40
d 0 0.000 2.24

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0041
0.18 0.0021
0.20 0.0020