Antimony

Datasets:

name valence electrons frozen core electrons
default 15 36

15 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -30267.669  
2s 2 -4607.561  
2p 6 -4140.285  
3s 2 -903.369  
3p 6 -750.476  
3d 10 -515.902  
4s 2 -148.684  
4p 6 -101.806  
5s 2 -12.815 2.18
5p 3 -4.830 2.33
4d 10 -33.514 2.26
s 0 14.396 2.18
p 0 22.381 2.33
d 0 -6.303 2.26

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0004
0.18 0.0003
0.20 0.0011