[Wien] mbj probem gap

[Michael Sluydts]

Hello,

I would really start with plotting the band structures for both, so that 
you can see where the problem actually lies, as in what happens to the 
bands. The procedure is described in the manual.

Regards,

Michael Sluydts

Op 13/09/2013 10:41, Amine Slassi schreef:
> 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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>
>
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