Molybdenum

Datasets:

name valence electrons frozen core electrons
default 14 28
'6' 6 36

14 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -19807.533  
2s 2 -2798.150  
2p 6 -2502.891  
3s 2 -476.284  
3p 6 -379.273  
3d 10 -220.989  
4s 2 -64.307 2.34
5s 1 -4.084 2.34
4p 6 -38.491 2.45
5p 0 -1.044 2.45
4d 5 -3.754 2.45
d 0 23.458 2.45

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0005
0.18 0.0008
0.20 0.0014

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -19807.532  
2s 2 -2798.150  
2p 6 -2502.891  
3s 2 -476.284  
3p 6 -379.273  
3d 10 -220.989  
4s 2 -64.307  
4p 6 -38.491  
5s 1 -4.084 2.80
5p 0 -1.044 2.80
4d 5 -3.754 2.50
s 0 23.127 2.80
p 0 26.167 2.80
d 0 23.458 2.50

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 nan
0.18 nan
0.20 0.0018