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.sluy...@ugent.be>
*À :* A Mailing list for WIEN2k users <wien@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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