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<div class="moz-cite-prefix">Hello Amine,<br>
<br>
Have you taken a closer look at the band structure of the GGA and
mBJ results?<br>
<br>
If you get the gap out of the scf files, depending on your k-mesh
sometimes you can miss some data.<br>
<br>
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.<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
<br>
Op 13/09/2013 10:19, Amine Slassi schreef:<br>
</div>
<blockquote
cite="mid:1379060363.8207.YahooMailNeo@web28706.mail.ir2.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:12pt">
<div>Hi,</div>
<div><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">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)</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">Cordially</div>
</div>
<br>
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<br>
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