Lithium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
1 |
2 |
1 valence electron¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-51.854 |
|
2s |
1 |
-2.874 |
2.00 |
2p |
0 |
-1.090 |
2.00 |
s |
0 |
24.337 |
2.00 |
p |
0 |
26.121 |
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 Li 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 |
0.0001 |
0.20 |
0.0002 |