[Pw_forum] magnetic coupling

[Gabriele Sclauzero]

Dear Alvaro,

You would have more change to get a reply if you put a reward to your question, rather 
than sending many times the same mail :-)


Álvaro Alves wrote:
>   Hello everyone. I'm trying to calculate the magnetic coupling in a 
> dinuclear compound of copper. Compared with the experimental results, we 
> find that the magnitude of the magnetic moments are not good. What can I 
> try to change parameters to get a better result?

You would have more change to get a meaningful reply if you gave us more details on your 
system.

What I can suggest from guessing your problem is to either to try DFT+U or to force 
magnetization/magnetic moments to a desired value using constrained magnetization (see 
Doc/INPUT_PW.txt).


Cheers

GS



> 
> Regards,
>  
> A. S. Alves
> 
> 
> ----- Mensagem encaminhada ----
> *De:* Álvaro Alves <asafis at yahoo.com.br>
> *Para:* pw_forum at pwscf.org
> *Enviadas:* Quarta-feira, 19 de Agosto de 2009 12:27:27
> *Assunto:* [Pw_forum] magnetic coupling
> 
> 
> 
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
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