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