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<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 class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Anyway, N in hcp close packed structure
???</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">In databases you can do everything ....<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Am 07.06.2023 um 11:08 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rDF1UB9WqYt-m3_mF=LH9hSTkqrEWAoN7-a3_DSG3U+w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
data-smartmail="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>
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