Carbon¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
4 |
2 |
4 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-273.374 |
|
2s |
2 |
-13.751 |
1.20 |
2p |
2 |
-5.285 |
1.20 |
s |
0 |
13.461 |
1.20 |
p |
0 |
21.927 |
1.20 |
d |
0 |
0.000 |
1.20 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a C 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 |
0.0006 |
0.18 |
0.0006 |
0.20 |
0.0010 |