Mercury

Datasets:

name valence electrons frozen core electrons
default 18 62

18 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -82854.800  
2s 2 -14695.331  
2p 6 -12713.088  
3s 2 -3487.868  
3p 6 -2912.227  
3d 10 -2295.114  
4s 2 -766.556  
4p 6 -577.037  
4d 10 -348.860  
4f 14 -95.961  
5s 2 -117.656  
6s 2 -6.783 2.47
5p 6 -66.572 2.44
6p 0 -1.056 2.44
5d 10 -9.891 2.46
s 0 20.429 2.47
d 0 17.320 2.46

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0017
0.18 0.0018
0.20 0.0033