] 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
Hi,
I have found this problem just with doping in mBj ( for pure not problem), I
look at analys scf.
Cordially
De : Michael Sluydts
À : A Mailing list for WIEN2k users
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
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)
Cor
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