Caesium

Datasets:

name

valence electrons

frozen core electrons

default

9

46

9 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-35759.954

2s

2

-5611.108

2p

6

-5037.584

3s

2

-1166.584

3p

6

-981.456

3d

10

-708.372

4s

2

-220.108

4p

6

-160.834

4d

10

-74.259

5s

2

-26.706

2.20

6s

1

-2.085

2.20

5p

6

-13.523

2.00

p

0

13.689

2.00

d

0

0.000

2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

nan

0.18

0.0021

0.20

0.0027