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

[Jens Jørgen Mortensen]

man, 05 09 2011 kl. 14:16 +0200, skrev 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?

OK with me.

Jens Jørgen

>   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
> 
> 
> 
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