<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></span>&nbsp;</div><div><span>i will do this consideration in my calculation and then tell you what happened.</span></div><div><span></span>&nbsp;</div><div><span>anyway, i am very thankful to you.</span></div><div><span>Thanks and Regards</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 &lt;Xavier.Rocquefelte@cnrs-imn.fr&gt;<br>
 <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users &lt;wien@zeus.theochem.tuwien.ac.at&gt; <br> <b><span style="font-weight: bold;">Sent:</span></b> Sunday, April 8, 2012 6:36 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
<div id="yiv1544873514">

  

    
    <title></title>
  
  <div>
    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 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>i will do it then tell you.</span></div>
        <div><span></span>&nbsp;</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 size="2" face="Arial"> <b><span style="font-weight: bold;">From:</span></b>
                Rocquefelte <a class="yiv1544873514moz-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 class="yiv1544873514moz-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>
                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="yiv1544873514">
              <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&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 size="2" face="Arial"> <b><span style="font-weight: bold;">From:</span></b>
                            Rocquefelte <a class="yiv1544873514moz-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 class="yiv1544873514moz-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 8:48 PM<br>
                            <b><span style="font-weight: bold;">Subject:</span></b>
                            Re: [Wien] help required<br>
                          </font> </div>
                        <br>
                        <div id="yiv1544873514">
                          <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 size="2" face="Arial"> <b><span style="font-weight: bold;">From:</span></b>
                                        Rocquefelte <a class="yiv1544873514moz-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 class="yiv1544873514moz-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="yiv1544873514">
                                      <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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