<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks a lot sir Xavier,</span></div><div><span>Before this i also thinked about this that i don't have denser k mesh thats why i didn't get correct results.</span></div><div><span>yeah thats why i am saying to you that band structure giving very unnatural behaviour. Sorry not ferromagnetic you can say that conductor behaviour because band lines crossing fermi level.</span></div><div><span>opposite behaviour means DOS showing bandgap but band structure showing conducting behaviour.</span></div><div><span></span> </div><div><span>how can i check the convergency of my DOS calculation.</span></div><div><span></span> </div><div><span>i am really worried about this.</span></div><div><span>Best Regards</span></div><div><span>Arqum
Hashmi</span></div><div><span></span> </div><div><span></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"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Rocquefelte <Xavier.Rocquefelte@cnrs-imn.fr><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, April 7, 2012 8:48 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
<div id="yiv1252568668">
<div>
I have difficulties to follow your arguments. In your first email
you have mentioned that you did non spin polarized calculations, and
now you are speaking about ferromagnetic character at M point! <br>
<br>
In addition, I do not understand the following line: "<span>DOS and
band structre showing totally opposite behaviour". <br>
<br>
My feeling remains the same and particularly in the present case.
You are looking at graphene, a 2D system for which the band
dispersion is large. <br>
You must see Van't Hoff singularities in the DOS and you need to
have a dense k-mesh to have a well-converged DOS. <br>
Did you check the convergency of your DOS calculation but using
denser k-meshes? <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
</span><br>
<br>
On 04/07/2012 12:45 PM, arqum hashmi wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); font-family: times new roman, new york, times, serif; font-size: 12pt; background-color: rgb(255, 255, 255);">
<div><span>Thanks Sir Xavier, </span></div>
<div><span>but the problem is this that both DOS and band
structre showing totally opposite behaviour.</span></div>
<div><span>my system is graphene with some doping of Boron
nitride.</span></div>
<div><span>DOS is good as we expect but band structure shows
really strange behaviour. graphene has zero bandgap in
brillioun zone at K point and when i used graphene with BN,
we obtain some ferromagnetic at M point when we plot band
structure.</span></div>
<div><span></span> </div>
<div><span>i don't know whats wrong with band structure.</span></div>
<div><span></span> </div>
<div><span>Best Regrads</span></div>
<div><span>Arqum Hashmi</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"> <font size="2" face="Arial"> <b><span style="font-weight: bold;">From:</span></b>
Rocquefelte <a class="yiv1252568668moz-txt-link-rfc2396E" href="mailto:Xavier.Rocquefelte@cnrs-imn.fr" rel="nofollow" target="_blank" ymailto="mailto:Xavier.Rocquefelte@cnrs-imn.fr"><Xavier.Rocquefelte@cnrs-imn.fr></a><br>
<b><span style="font-weight: bold;">To:</span></b> A
Mailing list for WIEN2k users
<a class="yiv1252568668moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Sent:</span></b>
Saturday, April 7, 2012 7:02 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] help required<br>
</font> </div>
<br>
<div id="yiv1252568668">
<title></title>
<div> The band gap estimated from the DOS is always larger
than the one extracted from the band structure (which is
more accurate). <br>
To estimate the fundamental band gap you should consider
the one deduced from the band structure. <br>
<br>
The difference you observed is certainly due to the
existence of a broad band which has a very low density
near the Fermi energy. As a consequence, you can have
the feeling that you have a gap by looking at the DOS. <br>
<br>
Could you give more details about your calculations ?
Which system ? The value of the band gap from the DOS ?
<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/07/2012 07:41 AM, arqum hashmi wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); font-family: times new roman, new york, times, serif; font-size: 12pt; background-color: rgb(255, 255, 255);">
<div>Dear Wien2k Users</div>
<div><br>
</div>
<div>I am doing non spin polarized calculation. In
this calculation, DOS and Band structure are not
consistent with each other. DOS shows that it has
some band gap but in band structure it shows that
it is metallic. I don't know what is the problem
in this and why DOS and Band structure is
inconsistent with each other.</div>
<div>i expect that DOS is correct but something is
wrong with band structure.<br>
</div>
<div>If any one of you give any suggestion that how
i can solve this problem. I will be very thankful
to you.</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Arqum Hashmi<br>
</div>
</div>
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