Manganese¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
10 |
|
7 |
18 |
15 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-6427.420 |
|
2s |
2 |
-743.786 |
|
2p |
6 |
-630.207 |
|
3s |
2 |
-85.859 |
2.41 |
4s |
2 |
-5.106 |
2.41 |
3p |
6 |
-54.597 |
2.42 |
4p |
0 |
-1.371 |
2.42 |
3d |
5 |
-6.771 |
2.15 |
d |
0 |
20.441 |
2.15 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Mn 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 |
0.0006 |
0.20 |
0.0008 |
7 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-6427.419 |
|
2s |
2 |
-743.786 |
|
2p |
6 |
-630.207 |
|
3s |
2 |
-85.859 |
|
3p |
6 |
-54.597 |
|
4s |
2 |
-5.106 |
2.20 |
4p |
0 |
-1.371 |
2.10 |
3d |
5 |
-6.771 |
2.10 |
s |
0 |
22.105 |
2.20 |
p |
0 |
25.840 |
2.10 |
d |
0 |
20.440 |
2.10 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Mn 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 |
0.0041 |
0.18 |
0.0022 |
0.20 |
0.0035 |