Sodium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
7 |
4 |
|
1 |
10 |
7 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-1033.634 |
|
2s |
2 |
-56.749 |
|
3s |
1 |
-2.744 |
2.27 |
2p |
6 |
-28.672 |
2.30 |
3p |
0 |
-0.743 |
2.30 |
s |
0 |
24.468 |
2.27 |
d |
0 |
0.000 |
2.34 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Na 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 |
0.0004 |
0.18 |
0.0001 |
0.20 |
0.0005 |
1 valence electron¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-1033.634 |
|
2s |
2 |
-56.749 |
|
2p |
6 |
-28.672 |
|
3s |
1 |
-2.744 |
2.55 |
3p |
0 |
-0.743 |
2.55 |
s |
0 |
24.467 |
2.55 |
p |
0 |
26.468 |
2.55 |
d |
0 |
0.000 |
2.55 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Na 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 |