[ase-users] [ase-developers] Covalent radius of La in ase

[Jens Jørgen Mortensen]

fre, 19 08 2011 kl. 09:04 +0200, skrev Ulrik G. Andersen:
> Dear developers,
> as I have worked with La, it has come to my attention that the
> covalent radius used in ASE for La is much too small. It is currently
> listed as 1.25 Å, while a newer reference lists it as 2.07 Å. The
> reference article can be found at
> http://pubs.rsc.org.globalproxy.cvt.dk/en/Content/ArticleLanding/2008/DT/b801115j - DOI: 10.1039/b801115j
> Several other sources also lists the covalent radius at about 2 Å. 
> 
> By looking further at the above article I realised that a lot of the
> covalent radii used in ASE seem to be wrong. A plot of the values in
> ASE and the values in the reference (REF) is attached. It seen that He
> is also very different from what it should be, being 3 times the value
> quoted elsewhere.
> 
> I guess there might be specific reasons for the values used in ASE, so
> does anyone know of their history? If no one objects, I would
> therefore propose that the values are changed to those found in the
> reference article.

Can we all agree on using the numbers from this article?  Or is there a
better reference to use somewhere?

Anybody remember where ASE's current radii come from?

Jens Jørgen

> Best regards,
> Ulrik G. Andersen