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