Iron¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
8 |
18 |
8 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-6996.385 |
|
2s |
2 |
-819.529 |
|
2p |
6 |
-698.476 |
|
3s |
2 |
-93.993 |
|
3p |
6 |
-60.047 |
|
4s |
2 |
-5.291 |
2.20 |
4p |
0 |
-1.326 |
2.00 |
3d |
6 |
-7.505 |
2.00 |
s |
0 |
21.920 |
2.20 |
p |
0 |
25.885 |
2.00 |
d |
0 |
19.706 |
2.00 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Fe 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 |
0.0042 |
0.18 |
0.0040 |
0.20 |
0.0065 |