Yttrium

Datasets:

name

valence electrons

frozen core electrons

default

11

28

11 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-16856.686

2s

2

-2310.481

2p

6

-2057.934

3s

2

-368.814

3p

6

-286.710

3d

10

-151.210

4s

2

-47.973

2.51

5s

2

-4.101

2.51

4p

6

-27.921

2.49

5p

0

-1.441

2.49

4d

1

-2.517

2.43

d

0

24.695

2.43

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0004

0.18

0.0005

0.20

0.0005