[Wien] Error in Vorb

[thomas.mazet]

Hie Stefaan,

 No I'm not aware of papers about LDA+U calculations in pure Fe. Thus, if 
you can give me some references I'm very interested! (if their are papers 
which compare LDA+U and SO for 3d (metallic) systems, do not hesitate to 
also inform  me) 

Furthermore, I have other questions about HHF in Wien and the effect 
of the various "options" available in Wien (SO, OP, LDA+U, RLO ...) and 
their influence/usefulness on HFF and magnetic moment computations (as I 
underlined before, I'm not yet "familar" with the physics of all these 
"options"...):
- Peter Blaha answered me that OP is useless for p states at least for 
3d elements. Is it still true for heavier elements (4d 5d....) ?
- Do you know if it is possible to include OP for more than one l per atom 
? 
- The HFF dipolar Field is not necessarilly collinear to the contact 
field. How could that appear in Wien ?
- When considering a RLO, does the contribution from the p1/2 orbital to 
the spin density at the nucleus significantly alter the contact 
contribution to HFF compare to its scalar relativistic value ? (If yes,I 
suppose it again depends on the atomic number?).

I hope not to be boring ...
Thank you in advance.

Thomas







> 
> > "orbital polarization" is a method to overcome some limitations of LDA.
> >
> > It turns out that e.g. for Fe the orbital moment (due to the d
> electrons!!!!)
> > is too small in regular LDA spin-orbit calculations. "Orbital
> polarization"
> > (I would recommend to use LDA+U instead!!!) is a method which improves
> this and
> > gives larger orbital moments (and thus orbital fields).
> 
> Are you aware of people/papers that have done LDA+U on Fe for this purpose ?
> 
> Thanks,
> Stefaan
> 
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-- 
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
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