Rhenium

Datasets:

name valence electrons frozen core electrons
default 13 62

13 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -71445.672  
2s 2 -12395.309  
2p 6 -10843.771  
3s 2 -2870.108  
3p 6 -2410.422  
3d 10 -1881.529  
4s 2 -598.729  
4p 6 -447.405  
4d 10 -255.402  
5s 2 -84.973  
4f 14 -42.349  
6s 2 -5.924 2.60
5p 6 -47.045 2.60
6p 0 -1.325 2.60
5d 5 -5.383 2.47
s 0 21.287 2.60
d 0 21.828 2.47

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0018
0.18 0.0007
0.20 0.0026