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.

../_images/Ru.default.png

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.

../_images/Ru.8.png

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