Manganese

Datasets:

name valence electrons frozen core electrons
default 15 10
'7' 7 18

15 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -6427.420  
2s 2 -743.786  
2p 6 -630.207  
3s 2 -85.859 2.41
4s 2 -5.106 2.41
3p 6 -54.597 2.42
4p 0 -1.371 2.42
3d 5 -6.771 2.15
d 0 20.441 2.15

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0004
0.18 0.0006
0.20 0.0008

7 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -6427.419  
2s 2 -743.786  
2p 6 -630.207  
3s 2 -85.859  
3p 6 -54.597  
4s 2 -5.106 2.20
4p 0 -1.371 2.10
3d 5 -6.771 2.10
s 0 22.105 2.20
p 0 25.840 2.10
d 0 20.440 2.10

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Mn 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/Mn.7.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0041
0.18 0.0022
0.20 0.0035