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.

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 |