Potassium

Datasets:

name

valence electrons

frozen core electrons

default

9

10

9 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-3521.633

2s

2

-353.364

2p

6

-280.122

3s

2

-35.338

2.12

4s

1

-2.319

2.12

3p

6

-18.813

2.09

p

0

8.398

2.09

d

0

0.000

1.77

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0009

0.18

0.0021

0.20

0.0016