Palladium

Datasets:

name valence electrons frozen core electrons
default 16 30
'10' 10 36

16 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -24132.083  
2s 2 -3524.790  
2p 6 -3163.474  
3s 2 -635.444  
3p 6 -516.131  
3d 10 -325.525  
4s 2 -85.219  
5s 0 -3.315 2.32
4p 6 -51.209 2.57
5p 0 -0.314 2.57
4d 10 -4.047 2.32
s 0 23.896 2.32
d 0 23.165 2.32

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0004
0.18 0.0014
0.20 0.0016

10 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -24132.083  
2s 2 -3524.790  
2p 6 -3163.474  
3s 2 -635.444  
3p 6 -516.131  
3d 10 -325.525  
4s 2 -85.219  
4p 6 -51.209  
5s 0 -3.315 2.30
5p 0 -0.314 2.50
4d 10 -4.047 2.20
s 0 23.896 2.30
p 0 26.897 2.50
d 0 23.165 2.20

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Pd 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/Pd.10.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0050
0.18 0.0114
0.20 0.0051