Zinc

Datasets:

name

valence electrons

frozen core electrons

default

12

18

12 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-9520.906

2s

2

-1157.929

2p

6

-1004.071

3s

2

-129.178

3p

6

-83.411

4s

2

-5.977

2.43

4p

0

-1.117

2.40

3d

10

-10.142

2.23

s

0

21.234

2.43

p

0

26.095

2.40

d

0

17.070

2.23

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0007

0.18

0.0007

0.20

0.0009