Calcium

Datasets:

name

valence electrons

frozen core electrons

default

10

10

10 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-3948.629

2s

2

-414.318

2p

6

-334.744

3s

2

-47.086

2.22

4s

2

-3.766

2.22

3p

6

-28.008

2.18

p

0

-0.797

2.18

d

0

0.000

1.77

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0008

0.18

0.0010

0.20

0.0024