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