Dear Sir,
Please use the PBE+U+SOC, hopefully, you will get the band gap close to
experiment.
Regards
Azam

On Wed, Nov 9, 2016 at 8:20 AM, Abderrahmane Reggad <jazai...@gmail.com>
wrote:

> Dear Wien Users
>
> I have used the PBE+U method (with U=4.5 eV) to determine the magnetic
> ground structure which is AFM1 for 3d compound. I have succeded to get this
> magnetic ground state but the problem is that I have got a gap bigger than
> the expermimental one (0.1 and 1.3 eV).
>
> Now, I want to know how to use the mBJ method to determine the magnetic
> ground structure with a gap close to the experimental one.
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de GĂ©nie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to