Yttrium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
11 |
28 |
11 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-16856.686 |
|
2s |
2 |
-2310.481 |
|
2p |
6 |
-2057.934 |
|
3s |
2 |
-368.814 |
|
3p |
6 |
-286.710 |
|
3d |
10 |
-151.210 |
|
4s |
2 |
-47.973 |
2.51 |
5s |
2 |
-4.101 |
2.51 |
4p |
6 |
-27.921 |
2.49 |
5p |
0 |
-1.441 |
2.49 |
4d |
1 |
-2.517 |
2.43 |
d |
0 |
24.695 |
2.43 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Y 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 |
0.0004 |
0.18 |
0.0005 |
0.20 |
0.0005 |