Caesium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
9 |
46 |
9 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-35759.954 |
|
2s |
2 |
-5611.108 |
|
2p |
6 |
-5037.584 |
|
3s |
2 |
-1166.584 |
|
3p |
6 |
-981.456 |
|
3d |
10 |
-708.372 |
|
4s |
2 |
-220.108 |
|
4p |
6 |
-160.834 |
|
4d |
10 |
-74.259 |
|
5s |
2 |
-26.706 |
2.20 |
6s |
1 |
-2.085 |
2.20 |
5p |
6 |
-13.523 |
2.00 |
p |
0 |
13.689 |
2.00 |
d |
0 |
0.000 |
2.00 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Cs 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 |
nan |
0.18 |
0.0021 |
0.20 |
0.0027 |