Calcium
Datasets:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
10 |
10 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
1s |
2 |
-3948.629 |
|
2s |
2 |
-414.318 |
|
2p |
6 |
-334.744 |
|
3s |
2 |
-47.086 |
2.22 |
4s |
2 |
-3.766 |
2.22 |
3p |
6 |
-28.008 |
2.18 |
p |
0 |
-0.797 |
2.18 |
d |
0 |
0.000 |
1.77 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ca 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 |
0.0008 |
0.18 |
0.0010 |
0.20 |
0.0024 |