Tantalum

Datasets:

name valence electrons frozen core electrons
default 13 60
'5' 5 68

13 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -67183.639  
2s 2 -11549.879  
2p 6 -10143.945  
3s 2 -2646.173  
3p 6 -2226.069  
3d 10 -1729.234  
4s 2 -539.311  
4p 6 -401.038  
4d 10 -222.250  
4f 14 -24.735  
5s 2 -72.790 2.58
6s 2 -5.429 2.58
5p 6 -39.427 2.55
6p 0 -1.396 2.55
5d 3 -3.603 2.47
d 0 23.609 2.47

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0004
0.18 0.0012
0.20 0.0004

5 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -67183.640  
2s 2 -11549.879  
2p 6 -10143.945  
3s 2 -2646.173  
3p 6 -2226.069  
3d 10 -1729.234  
4s 2 -539.311  
4p 6 -401.038  
4d 10 -222.250  
4f 14 -24.735  
5s 2 -72.790  
5p 6 -39.427  
6s 2 -5.429 2.80
6p 0 -1.396 2.80
5d 3 -3.603 2.80
s 0 21.783 2.80
p 0 25.815 2.80
d 0 23.609 2.80

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Ta 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/Ta.5.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0001
0.18 0.0007
0.20 0.0008