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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