Tungsten

Datasets:

name valence electrons frozen core electrons
default 14 60
'6' 6 68

14 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -69293.739  
2s 2 -11967.449  
2p 6 -10490.452  
3s 2 -2756.508  
3p 6 -2317.056  
3d 10 -1804.411  
4s 2 -568.450  
4p 6 -423.799  
4d 10 -238.493  
4f 14 -33.242  
5s 2 -78.830 2.54
6s 2 -5.697 2.54
5p 6 -43.233 2.56
6p 0 -1.367 2.56
5d 4 -4.494 2.32
d 0 22.717 2.32

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0001
0.18 0.0012
0.20 0.0003

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -69293.740  
2s 2 -11967.449  
2p 6 -10490.452  
3s 2 -2756.508  
3p 6 -2317.056  
3d 10 -1804.411  
4s 2 -568.450  
4p 6 -423.799  
4d 10 -238.493  
4f 14 -33.242  
5s 2 -78.830  
5p 6 -43.233  
6s 2 -5.697 2.80
6p 0 -1.367 2.80
5d 4 -4.494 2.80
s 0 21.515 2.80
p 0 25.844 2.80
d 0 22.717 2.80

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a W 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/W.6.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0002
0.18 0.0006
0.20 0.0017