Zirconium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
28 |
12 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-17813.048 |
|
2s |
2 |
-2468.689 |
|
2p |
6 |
-2202.555 |
|
3s |
2 |
-404.583 |
|
3p |
6 |
-317.681 |
|
3d |
10 |
-174.716 |
|
4s |
2 |
-54.478 |
2.50 |
5s |
2 |
-4.438 |
2.50 |
4p |
6 |
-32.467 |
2.52 |
5p |
0 |
-1.470 |
2.52 |
4d |
2 |
-3.600 |
2.35 |
d |
0 |
23.611 |
2.35 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Zr 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 |
0.0015 |
0.18 |
0.0023 |
0.20 |
0.0033 |