Barium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
10 |
46 |
10 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-37216.302 |
|
2s |
2 |
-5884.388 |
|
2p |
6 |
-5281.199 |
|
3s |
2 |
-1242.194 |
|
3p |
6 |
-1048.209 |
|
3d |
10 |
-764.972 |
|
4s |
2 |
-243.693 |
|
4p |
6 |
-181.025 |
|
4d |
10 |
-89.695 |
|
5s |
2 |
-33.645 |
2.20 |
6s |
2 |
-3.229 |
2.20 |
5p |
6 |
-18.744 |
2.20 |
p |
0 |
0.000 |
2.20 |
d |
0 |
0.000 |
2.20 |
-2d |
0 |
27.211 |
2.20 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Ba 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 |
0.0015 |
0.18 |
0.0015 |
0.20 |
0.0017 |