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<div class="moz-cite-prefix">Hello,<br>
<br>
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.<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
Op 13/09/2013 10:41, Amine Slassi schreef:<br>
</div>
<blockquote
cite="mid:1379061702.26741.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">Hi,<br>
<br>
I have found this problem just with doping in mBj ( for pure not
problem), I look at analys scf.<br>
<br>
Cordially<br>
<div><span><br>
</span></div>
<div><br>
</div>
<div style="font-family: times new roman, new york, times,
serif; font-size: 12pt;">
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<hr size="1"> <font face="Arial" size="2"> <b><span
style="font-weight:bold;">De :</span></b> Michael
Sluydts <a class="moz-txt-link-rfc2396E" href="mailto:Michael.Sluydts@UGent.be"><Michael.Sluydts@UGent.be></a><br>
<b><span style="font-weight: bold;">À :</span></b> A
Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Envoyé le :</span></b>
Vendredi 13 septembre 2013 9h32<br>
<b><span style="font-weight: bold;">Objet :</span></b>
Re: [Wien] mbj probem gap<br>
</font> </div>
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<div class="yiv0080436253moz-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>
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<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>
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<br>
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