Ruthenium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
28 |
|
8 |
36 |
16 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-21918.775 |
|
2s |
2 |
-3152.283 |
|
2p |
6 |
-2825.003 |
|
3s |
2 |
-555.121 |
|
3p |
6 |
-447.260 |
|
3d |
10 |
-273.129 |
|
4s |
2 |
-76.316 |
2.42 |
5s |
1 |
-4.236 |
2.42 |
4p |
6 |
-46.423 |
2.43 |
5p |
0 |
-0.913 |
2.43 |
4d |
7 |
-5.203 |
2.37 |
d |
0 |
22.008 |
2.37 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ru 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 |
0.0012 |
0.18 |
0.0012 |
0.20 |
0.0018 |
8 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-21918.775 |
|
2s |
2 |
-3152.283 |
|
2p |
6 |
-2825.003 |
|
3s |
2 |
-555.121 |
|
3p |
6 |
-447.260 |
|
3d |
10 |
-273.129 |
|
4s |
2 |
-76.316 |
|
4p |
6 |
-46.423 |
|
5s |
1 |
-4.236 |
2.60 |
5p |
0 |
-0.913 |
2.60 |
4d |
7 |
-5.203 |
2.60 |
s |
0 |
22.975 |
2.60 |
p |
0 |
26.298 |
2.60 |
d |
0 |
22.008 |
2.60 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ru 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 |
0.0019 |
0.18 |
0.0013 |
0.20 |
0.0010 |