Ruthenium¶
Datasets:
name | valence electrons | frozen core electrons |
---|---|---|
default | 16 | 28 |
'8' |
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 (red line) and atomization energy (green 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 (red line) and atomization energy (green 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 |