Copper

Datasets:

name

valence electrons

frozen core electrons

default

11

18

11 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-8847.020

2s

2

-1062.134

2p

6

-917.013

3s

2

-114.658

3p

6

-72.150

4s

1

-4.608

2.20

4p

0

-0.698

2.20

3d

10

-5.039

2.00

s

0

22.603

2.20

p

0

26.514

2.20

d

0

22.173

2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0067

0.18

0.0044

0.20

0.0060