[Pw_forum] LSDA+U bandstructure

[Gabriele Sclauzero]

Ali Tavana wrote:
> Dear friends,
> 
> I have a question about LSDA+U calculations. I have done a LSDA+U and a LDA calculation
> for a system, but surprisingly there is no difference between bandstructures obtained
> within them. 

That's strange, unless there is something wrong in your setup or you use a very small U, 
you should see the position of "Hubbard electrons" bands move.
Which material are you studying?

> LSDA+U has found a nonmagnetic answer for my compound (my system is
> magnetic in fact), but I should see some differences between LDA and LSDA+U as the
> Hubbard U should separate spin-up and spin-down electron bands. Can one explain for me
> what is there going on?

In order to get a magnetic GS you have to start from a magnetic configuration. Have you? 
Then you can see if the system loses or not the magnetization (with U) and, if not, 
compare the energies of the magnetic and non-magnetic solutions (both with U).

GS

> 
> Ali Atomistic Modeling and Design of Materials, University of Leoben, Austria
> 
> 
> 
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