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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,
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        <div><span>Thanks a lot sir Xavier,</span></div>
        <div><span>Before this i also thinked about this that&nbsp; 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.&nbsp; 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>&nbsp;</div>
        <div><span>how can i check the convergency of&nbsp;my DOS
            calculation.</span></div>
        <div><span></span>&nbsp;</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>&nbsp;</div>
        <div><span></span>&nbsp;</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">&lt;Xavier.Rocquefelte@cnrs-imn.fr&gt;</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">&lt;wien@zeus.theochem.tuwien.ac.at&gt;</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.&nbsp;graphene &nbsp;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>&nbsp;</div>
                    <div><span>i don't know whats wrong with band
                        structure.</span></div>
                    <div><span></span>&nbsp;</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">&lt;Xavier.Rocquefelte@cnrs-imn.fr&gt;</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">&lt;wien@zeus.theochem.tuwien.ac.at&gt;</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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