Vanadium

Datasets:

name valence electrons frozen core electrons
default 13 10
'5' 5 18

13 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -5363.208  
2s 2 -602.533  
2p 6 -503.170  
3s 2 -70.222 2.37
4s 2 -4.702 2.37
3p 6 -44.043 2.42
4p 0 -1.444 2.42
3d 3 -5.164 2.21
d 0 22.047 2.21

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0005
0.18 0.0005
0.20 0.0006

5 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -5363.208  
2s 2 -602.533  
2p 6 -503.170  
3s 2 -70.223  
3p 6 -44.043  
4s 2 -4.702 2.50
4p 0 -1.444 2.40
3d 3 -5.164 2.00
s 0 22.510 2.50
p 0 25.767 2.40
d 0 22.047 2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0013
0.18 0.0019
0.20 0.0045