Nickel

Datasets:

name valence electrons frozen core electrons
default 16 12
'10' 10 18

16 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -8208.663  
2s 2 -981.546  
2p 6 -844.714  
3s 2 -111.022  
4s 2 -5.642 2.20
3p 6 -71.394 2.28
4p 0 -1.226 2.28
3d 8 -8.875 2.15
s 0 21.570 2.20
d 0 18.337 2.15

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0007
0.18 0.0008
0.20 0.0012

10 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -8208.663  
2s 2 -981.546  
2p 6 -844.714  
3s 2 -111.022  
3p 6 -71.394  
4s 2 -5.642 1.80
4p 0 -1.226 1.90
3d 8 -8.875 1.80
s 0 21.570 1.80
p 0 25.986 1.90
d 0 18.337 1.80

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0043
0.18 0.0113
0.20 0.0037