Titanium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
10 |
12 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-4867.684 |
|
2s |
2 |
-536.851 |
|
2p |
6 |
-444.269 |
|
3s |
2 |
-62.623 |
2.40 |
4s |
2 |
-4.466 |
2.40 |
3p |
6 |
-38.862 |
2.00 |
4p |
0 |
-1.467 |
2.00 |
3d |
2 |
-4.258 |
2.00 |
d |
0 |
22.953 |
2.00 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ti 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 |
0.0033 |
0.18 |
0.0054 |
0.20 |
0.0063 |