<html><body><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;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">De :</span></b> Michael Sluydts <Michael.Sluydts@UGent.be><br> <b><span style="font-weight: bold;">À :</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <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>
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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>
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<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>
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<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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