<div dir="ltr">I have another question, should we use only 1 or 2 k-points? <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 7 Jun 2023 at 21:01, 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="auto">Thank you Sir</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 7 Jun 2023, 21:00 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>Looks ok.</p>
    <p><br>
    </p>
    <div>Am 07.06.2023 um 14:41 schrieb shamik
      chakrabarti:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Dear Prof. Blaha,
        <div><br>
        </div>
        <div>                         I am sending a cif file of
          diatomic N2 herewith this email. Kindly suggest to me if it is
          right.</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 17:43,
          Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer" 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">You
          have to simulate a N2 molecule.<br>
          <br>
          Choose a box of about 205 bohr and put 2 N atoms at +/-z, such
          that <br>
          their distance is about the experimental distance.<br>
          <br>
          Use identical RMT and RKMAX values when you simulate   N2, C5N
          and graphite.<br>
          <br>
          <br>
          <br>
          Am 6/7/23 um 13:24 schrieb shamik chakrabarti:<br>
          > I think I need to simulate the energy of diatomic
          nitrogen..but how to <br>
          > do it?<br>
          > <br>
          > On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti <br>
          > <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer" target="_blank">shamik15041981@gmail.com</a>
          <mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer" target="_blank">shamik15041981@gmail.com</a>>>
          wrote:<br>
          > <br>
          >     Dear Prof. Blaha,<br>
          > <br>
          >                    I want to simulate the formation
          energy of C5N<br>
          >     (nitrogen doped monolayer graphene) with respect to
          the phase<br>
          >     separation between C6 & N. Which struct file of
          nitrogen then we<br>
          >     should choose?<br>
          > <br>
          >     with regards,<br>
          > <br>
          >     On Wed, 7 Jun 2023 at 16:00, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer" target="_blank">peter.blaha@tuwien.ac.at</a><br>
          >     <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer" target="_blank">peter.blaha@tuwien.ac.at</a>>>
          wrote:<br>
          > <br>
          >         Besides what Fabien answered:<br>
          > <br>
          >         The magnetic moment is fortunately   6 uB, not
          0.6.   Each N<br>
          >         atom contributes obviously 3 electrons.<br>
          > <br>
          >         If I interpret the website correctly, these are
          r2scan data, not<br>
          >         PBE anymore ???<br>
          > <br>
          > <br>
          >         Anyway, N in hcp close packed structure ???<br>
          > <br>
          >         In databases you can do everything ....<br>
          > <br>
          >         Am 07.06.2023 um 11:08 schrieb shamik
          chakrabarti:<br>
          >>         Dear Wien2k users,<br>
          >><br>
          >>                          I have tried to optimize the
          crystal<br>
          >>         structure of Alpha-N2 by using data from "<br>
          >>         <a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" rel="noreferrer noreferrer" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a>
          <<a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" rel="noreferrer noreferrer" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a>>"<br>
          >>         However, after optimization (or even with the
          unoptimized<br>
          >>         cell) we are getting vast
          different electronic band gap.<br>
          >>         The structure on <br>
          >>          "<a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" rel="noreferrer noreferrer" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a>
          <<a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" rel="noreferrer noreferrer" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a>>"
          tells band gap as *0.96 eV* while our optimized structure ( or
          even with the unoptimized structure) is giving the band gap as
          *~ 10.553 eV*. 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.<br>
          >><br>
          >>         Looking forward to your response in this
          regards.<br>
          >><br>
          >>         with regards,<br>
          >><br>
          >>         -- <br>
          >>         Dr. Shamik Chakrabarti<br>
          >>         Research Fellow<br>
          >>         Department of Physics<br>
          >>         Indian Institute of Technology Patna<br>
          >>         Bihta-801103<br>
          >>         Patna<br>
          >>         Bihar, India<br>
          >><br>
          >>       
           _______________________________________________<br>
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          > <br>
          >         -- <br>
          >       
           -----------------------------------------------------------------------<br>
          >         Peter Blaha,  Inst. f. Materials Chemistry, TU
          Vienna, A-1060 Vienna<br>
          >         Phone: +43-158801165300<br>
          >         <a href="mailto:Email%3Apeter.blaha@tuwien.ac.at" rel="noreferrer" target="_blank">Email:peter.blaha@tuwien.ac.at</a> 
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                   <br>
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          > <br>
          > <br>
          > <br>
          >     -- <br>
          >     Dr. Shamik Chakrabarti<br>
          >     Research Fellow<br>
          >     Department of Physics<br>
          >     Indian Institute of Technology Patna<br>
          >     Bihta-801103<br>
          >     Patna<br>
          >     Bihar, India<br>
          > <br>
          > <br>
          > <br>
          > -- <br>
          > Dr. Shamik Chakrabarti<br>
          > Research Fellow<br>
          > Department of Physics<br>
          > Indian Institute of Technology Patna<br>
          > Bihta-801103<br>
          > Patna<br>
          > Bihar, India<br>
          > <br>
          > _______________________________________________<br>
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          <br>
          -- <br>
          Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060
          Vienna<br>
          Phone: +43-1-58801-165300          Email: <a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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        </blockquote>
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      <div><br>
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      <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>
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      <br>
      <fieldset></fieldset>
      <pre>_______________________________________________
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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" rel="noreferrer" target="_blank">peter.blaha@tuwien.ac.at</a>          
WWW:   <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a>      WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a>
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</blockquote></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>