[Wien] no effect in shifting of f bands on application of hubbard U

[Madhav Ghimire]

Dear pooja,
    The f-levels on three sets of f-bands calculations for intermetallic
systems should vary depending on the number of valence electrons. I think
there might be an error on case.inorb file.
You may send your case.inorb file
Best regards
Madhav

On Wed, Jan 2, 2013 at 7:39 PM, Rashid Ahmed <rasofi at hotmail.com> wrote:

>
>
>  ------------------------------
> Date: Wed, 2 Jan 2013 18:25:41 +0800
> From: pooja_fizix at ymail.com
> To: wien at zeus.theochem.tuwien.ac.at
> CC: wien-request at zeus.theochem.tuwien.ac.at
> Subject: [Wien] no effect in shifting of f bands on application of hubbard
> U
>
>
>   Respected Prof. Blaha and dear WIEN2k users,
> Wish u all a very happy, prosperous and promising new year.
>
> I have countered with a problem related to rare earth intermetallics
> metallic in nature.
> I have computed eletronic band structure by GGA, GGA+U and GGA+U including
> Spin orbit coupling but no effect found in the three set of calculations.
>
> I have repeated the task number of time for different values of U, but
> still f electrons showed their concentration near fermi level around -4 eV.
>
> Is it possible that U have no effect in some compounds??
> If not then please suggest me some solutions to get rid of this problem?
>
> Hope for the earliest reply,
>
> With kind regards and thanks,
>
> *Pooja Rana
> **Research Scholar
> School of Studies In Physics
> Jiwaji University, GWALIOR - 474011 (M.P.), INDIA*
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-- 
MANA, National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Japan
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