<div dir="ltr">I think I need to simulate the energy of diatomic nitrogen..but how to do it?<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof. Blaha,<div><br></div><div>              I want to simulate the formation energy of C5N (nitrogen doped monolayer graphene) with respect to the phase separation between C6 & N. Which struct file of nitrogen then we should choose?</div><div><br></div><div>with regards, </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 7 Jun 2023 at 16:00, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
  
    
  
  <div>
    <p>Besides what Fabien answered:</p>
    <p>The magnetic moment is fortunately   6 uB, not 0.6.   Each N atom
      contributes obviously 3 electrons.</p>
    <p>If I interpret the website correctly, these are r2scan data, not
      PBE anymore ???<br>
    </p>
    <div><br>
    </div>
    <div>Anyway, N in hcp close packed structure
      ???</div>
    <div><br>
    </div>
    <div>In databases you can do everything ....<br>
    </div>
    <div><br>
    </div>
    <div>Am 07.06.2023 um 11:08 schrieb shamik
      chakrabarti:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Dear Wien2k users,
        <div><br>
        </div>
        <div>                 I have tried to optimize the crystal
          structure of Alpha-N2 by using data from " <a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a>"</div>
        <div>However, after optimization (or even with the unoptimized
          cell) we are getting vast different electronic band gap. </div>
        <div>The structure on   "<a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a>"
          tells band gap as <b>0.96 eV</b> while our optimized
          structure (
          or even with the unoptimized structure) is giving the band gap
          as <b>~ 10.553 eV</b>. However the magnetic moment is coming
          the same (~0.6 muB) for both the cases. I am attaching the
          optimized struct file herewith this mail. </div>
        <div><br>
        </div>
        <div>Looking forward to your response in this regards.</div>
        <div><br>
        </div>
        <div>with regards, <br clear="all">
          <div><br>
          </div>
          <span class="gmail_signature_prefix">-- </span><br>
          <div dir="ltr" class="gmail_signature">
            <div dir="ltr">
              <div>
                <div dir="ltr">
                  <div dir="ltr">
                    <div dir="ltr">
                      <div dir="ltr">
                        <div style="font-size:small">Dr. Shamik
                          Chakrabarti</div>
                        <div style="font-size:small">Research Fellow </div>
                        <div style="font-size:small">Department of
                          Physics</div>
                        <div style="font-size:small">Indian Institute of
                          Technology Patna</div>
                        <div style="font-size:small">Bihta-801103</div>
                        <div style="font-size:small">Patna</div>
                        <div style="font-size:small">Bihar, India</div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </div>
      </div>
      <br>
      <fieldset></fieldset>
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</pre>
    </blockquote>
    <pre cols="72">-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>          
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>