Rubidium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
9 |
28 |
9 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-15025.358 |
|
2s |
2 |
-2007.455 |
|
2p |
6 |
-1780.314 |
|
3s |
2 |
-297.880 |
|
3p |
6 |
-224.891 |
|
3d |
10 |
-103.967 |
|
4s |
2 |
-31.879 |
2.60 |
5s |
1 |
-2.231 |
2.60 |
4p |
6 |
-15.966 |
2.40 |
p |
0 |
11.245 |
2.40 |
d |
0 |
0.000 |
2.30 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Rb 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 |
0.0018 |
0.18 |
0.0016 |
0.20 |
0.0042 |