[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
> 
> 
> 
> _______________________________________________ Pw_forum mailing list 
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o



More information about the users mailing list