[Wien] mbj probem gap

[Michael Sluydts]

Hello Amine,

Have you taken a closer look at the band structure of the GGA and mBJ 
results?

If you get the gap out of the scf files, depending on your k-mesh 
sometimes you can miss some data.

For instance if you use a k-mesh that does not include the gamma point 
and there is a sharp cross over at the gamma point. Either way the band 
structure should give a closer hint as to what is happening.

Regards,

Michael Sluydts


Op 13/09/2013 10:19, Amine Slassi schreef:
> Hi,
>
> I tried using mbj , I have running the calculation of  materials  
> pure  ( supercell 2*2*2) I found that the gap is  Eg = 3 eV, and as I 
> made doping of this materails  the gap   is  become  Eg = -99.99 eV ( 
> metalic) , (note that with only GGA I don't found this problem.  just 
> with MBJ)
>
>
> Cordially
>
>
> _______________________________________________
> Wien mailing list
> Wien at 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130913/28d2fe91/attachment.htm>