[Wien] hybridiztion

[Yongbin Lee]

 Dear Dr. Novak

   Thank you for your help.
 
   Regards
   Yongbin
  
> Dear Yongbin,
> 
> you can influence the hybridization by changing relative positions of
> 3d(Fe) and 5d(Gd) bands. If they will be well separated, hybridization
> will be small, if their centers coincide, hybridization will be maximal.
> To proceed, look first in the DOS projected on 3d(Fe) and 5d(Gd) states
> and decide how you would like to shift them. Then use the command
> runsp_lapw -orbc
> that adds constant orbital potential acting on selected states of selected
> atoms. First you have to construct by hand the orbital potential files
> gdfe2.vorbup, gdfe2.vorbdn
> these will have nonzero diagonal elements equal to the shift and zero
> nondiagonal elements. Attached you can find an example of .vorbup for a
> compound with two types of atoms, constant potential -0.2 H is added for
> d-states of the 1st atom and +0.2 H for d-states of 2nd atom.
> 
> Regards
> Pavel Novak
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
> 
> On Wed, 27 Dec 2006, Yongbin Lee wrote:
> 
> > Dear WIEN users
> >  In WIEN2k calculation, is there any way to reduce "hybridization" ?
> > I have GdFe2 compound and I am interested in the 3d(Fe) states effects on
> > 5d(Gd) states. So, I hope to perform the calculations that have stronger and
> > weaker hybridization cases between 5d and 3d. It doesn't sound like first
> > principles calculations but useful.
> >  Could you give any clues about where hybridization comes through ? I mean,
> > which routines are related to the hybridizations.
> >
> > Thank you for you help.
> >
> >  Regards
> >  Yongbin
> >
> >
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>