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

[Rashid Ahmed]

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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