Magnesium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
10 |
2 |
|
2 |
10 |
10 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-1259.533 |
|
2s |
2 |
-79.840 |
2.06 |
3s |
2 |
-4.705 |
2.06 |
2p |
6 |
-46.613 |
2.05 |
3p |
0 |
-1.330 |
2.05 |
d |
0 |
0.000 |
1.96 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Mg 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 |
0.0015 |
0.20 |
0.0011 |
2 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-1259.533 |
|
2s |
2 |
-79.840 |
|
2p |
6 |
-46.613 |
|
3s |
2 |
-4.705 |
1.90 |
3p |
0 |
-1.330 |
2.00 |
s |
0 |
22.506 |
1.90 |
p |
0 |
25.881 |
2.00 |
d |
0 |
0.000 |
1.90 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Mg 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 |
0.0003 |
0.18 |
0.0003 |
0.20 |
0.0009 |