Cobalt¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
9 |
18 |
9 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-7590.091 |
|
2s |
2 |
-898.765 |
|
2p |
6 |
-769.968 |
|
3s |
2 |
-102.374 |
|
3p |
6 |
-65.642 |
|
4s |
2 |
-5.469 |
1.90 |
4p |
0 |
-1.277 |
2.00 |
3d |
7 |
-8.204 |
1.90 |
s |
0 |
21.743 |
1.90 |
p |
0 |
25.934 |
2.00 |
d |
0 |
19.007 |
1.90 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Co 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 |
0.0008 |
0.18 |
0.0067 |
0.20 |
0.0092 |