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For the convergency of the DOS you simply have to plot the DOS for
different k-meshes (increasing progressively the number of k-points)
and when the DOS stops to evolve then you are converged. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/07/2012 03:29 PM, arqum hashmi wrote:
<blockquote
cite="mid:1333805345.34435.YahooMailNeo@web120605.mail.ne1.yahoo.com"
type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255,
255); 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 face="Arial" size="2"> <b><span
style="font-weight: bold;">From:</span></b>
Rocquefelte <a class="moz-txt-link-rfc2396E" href="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="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;">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 face="Arial" size="2"> <b><span
style="font-weight: bold;">From:</span></b>
Rocquefelte <a moz-do-not-send="true"
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
moz-do-not-send="true"
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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