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.
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 |