[Wien] exchange coupling constants calculations

[Xavier.Rocquefelte at cnrs-imn.fr]

Dear Vincent,

Yes for sure. To estimate magnetic exchange coupling parameters you  
need to do a mapping based on total energies of different magnetic  
orders. WIEN2k allows to have total energies with high accuracy and  
using different functionals (depending of the system you are  
considering). So yes, using WIEN2k to estimate J values is an  
excellent choice.

Regards

Xavier



"Linux PC" <linuxfarm3m at hotmail.fr> a écrit :

>
>
> Dear Dr. Blaha and Wien2k users,
>
> Is it possible to use the Wien2k to calculate j magnetic exchange  
> coupling constants?
>
> Thank you very much,
> Vincent
>