Scandium

Datasets:

name

valence electrons

frozen core electrons

default

11

10

11 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-4396.299

2s

2

-474.261

2p

6

-388.267

3s

2

-55.031

2.32

4s

2

-4.183

2.32

3p

6

-33.625

2.42

4p

0

-1.467

2.42

3d

1

-3.233

2.26

d

0

23.979

2.26

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Sc 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/Sc.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0002

0.18

0.0003

0.20

0.0005