Strontium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
10 |
28 |
10 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-15927.863 |
|
2s |
2 |
-2157.136 |
|
2p |
6 |
-1917.572 |
|
3s |
2 |
-333.640 |
|
3p |
6 |
-256.172 |
|
3d |
10 |
-128.021 |
|
4s |
2 |
-40.883 |
2.44 |
5s |
2 |
-3.525 |
2.44 |
4p |
6 |
-22.826 |
2.44 |
p |
0 |
4.386 |
2.44 |
d |
0 |
0.000 |
2.37 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Sr 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 |
0.0001 |
0.18 |
0.0006 |
0.20 |
0.0007 |