<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">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 cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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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>