Osmium

Datasets:

name valence electrons frozen core electrons
default 14 62
'8' 8 68

14 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -73640.037  
2s 2 -12833.628  
2p 6 -11203.911  
3s 2 -2986.984  
3p 6 -2506.138  
3d 10 -1960.549  
4s 2 -630.119  
4p 6 -471.818  
4d 10 -272.938  
5s 2 -91.235  
4f 14 -52.025  
6s 2 -6.125 2.55
5p 6 -50.878 2.64
6p 0 -1.276 2.64
5d 6 -6.274 2.35
s 0 21.086 2.55
d 0 20.938 2.35

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Os 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/Os.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0010
0.18 0.0015
0.20 0.0006

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -73640.038  
2s 2 -12833.628  
2p 6 -11203.911  
3s 2 -2986.984  
3p 6 -2506.138  
3d 10 -1960.549  
4s 2 -630.119  
4p 6 -471.818  
4d 10 -272.938  
5s 2 -91.235  
4f 14 -52.025  
5p 6 -50.878  
6s 2 -6.125 2.50
6p 0 -1.276 2.70
5d 6 -6.274 2.50
s 0 21.086 2.50
p 0 25.935 2.70
d 0 20.938 2.50

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Os 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/Os.8.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0015
0.18 0.0043
0.20 0.0024