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Just one more comment. For hexagonal systems it is usually required
to do not apply a shift for the k-mesh and to include the gamma
point in the DOS calculation. <br>
In your case, I will check the convergency of you DOS calculation
with and without a shift of the k-mesh. It is highly probable that
the band gap is only defined for high-symmetry k-points, explaining
the difference between the DOS and the band structure (the latter
one based on high-symmetry points). <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/08/2012 09:45 AM, arqum hashmi wrote:
<blockquote
cite="mid:1333871154.45437.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 Sir Xavier</span></div>
<div><span>i will do it then tell you.</span></div>
<div><span></span> </div>
<div><span>Best Regards</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 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>
Sunday, April 8, 2012 4:41 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] help required<br>
</font> </div>
<br>
<div id="yiv275165310">
<title></title>
<div> 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 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 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 moz-do-not-send="true"
class="yiv275165310moz-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="yiv275165310moz-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 8:48 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] help required<br>
</font> </div>
<br>
<div id="yiv275165310">
<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="yiv275165310moz-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="yiv275165310moz-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="yiv275165310">
<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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