<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>
>>
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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>
> <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>
</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>
<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>
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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>