Platinum

Datasets:

name valence electrons frozen core electrons
default 16 62
'10' 10 68

16 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -78155.815  
2s 2 -13739.475  
2p 6 -11941.817  
3s 2 -3227.793  
3p 6 -2701.674  
3d 10 -2121.287  
4s 2 -693.308  
4p 6 -520.085  
4d 10 -306.914  
5s 2 -101.397  
4f 14 -70.122  
6s 1 -5.628 2.47
5p 6 -56.051 2.59
6p 0 -0.845 2.59
5d 9 -6.153 2.47
s 0 21.583 2.47
d 0 21.058 2.47

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0010
0.18 0.0006
0.20 0.0017

10 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -78155.815  
2s 2 -13739.475  
2p 6 -11941.817  
3s 2 -3227.793  
3p 6 -2701.674  
3d 10 -2121.287  
4s 2 -693.308  
4p 6 -520.085  
4d 10 -306.914  
5s 2 -101.397  
4f 14 -70.122  
5p 6 -56.051  
6s 1 -5.628 2.50
6p 0 -0.845 2.70
5d 9 -6.153 2.30
s 0 21.583 2.50
p 0 26.367 2.70
d 0 21.058 2.30

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0049
0.18 0.0017
0.20 0.0048