[Wien] mbj probem gap

[Amine Slassi]

Hi,

I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf.

Cordially




________________________________
 De : Michael Sluydts <Michael.Sluydts at UGent.be>
À : A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Envoyé le : Vendredi 13 septembre 2013 9h32
Objet : Re: [Wien] mbj probem gap
 


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
>
>
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