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 (red line) and atomization energy (green 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