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

[Jens Jørgen Mortensen]

tor, 08 09 2011 kl. 12:00 +0200, skrev 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.

Good, I'll go ahead and do it then.

Jens Jørgen

> 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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