Cadmium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
36 |
12 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-26497.328 |
|
2s |
2 |
-3935.096 |
|
2p |
6 |
-3533.729 |
|
3s |
2 |
-733.437 |
|
3p |
6 |
-601.329 |
|
3d |
10 |
-393.662 |
|
4s |
2 |
-105.821 |
|
4p |
6 |
-66.982 |
|
5s |
2 |
-5.655 |
2.25 |
5p |
0 |
-1.186 |
2.32 |
4d |
10 |
-11.739 |
2.20 |
s |
0 |
21.556 |
2.25 |
p |
0 |
26.026 |
2.32 |
d |
0 |
15.473 |
2.20 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Cd 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 |
0.0009 |
0.18 |
0.0005 |
0.20 |
0.0014 |