[Pw_forum] LSDA+U bandstructure
Gabriele Sclauzero
sclauzer at sissa.it
Thu May 28 10:14:51 CEST 2009
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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