Barium

Datasets:

name valence electrons frozen core electrons
default 10 46

10 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -37216.302  
2s 2 -5884.388  
2p 6 -5281.199  
3s 2 -1242.194  
3p 6 -1048.209  
3d 10 -764.972  
4s 2 -243.693  
4p 6 -181.025  
4d 10 -89.695  
5s 2 -33.645 2.20
6s 2 -3.229 2.20
5p 6 -18.744 2.20
p 0 0.000 2.20
d 0 0.000 2.20
-2d 0 27.211 2.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0015
0.18 0.0015
0.20 0.0017