<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">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" target="_blank">shamik15041981@gmail.com</a> <mailto:<a href="mailto:shamik15041981@gmail.com" 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" target="_blank">peter.blaha@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" 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" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a> <<a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" rel="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" target="_blank">https://materialsproject.org/materials/mp-12103/#electronic_Structure</a> <<a href="https://materialsproject.org/materials/mp-12103/#electronic_Structure" rel="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>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> SEARCH the MAILING-LIST at:<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> <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" target="_blank">Email:peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> <br>
> WWW:<a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> <<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> <<a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a>><br>
> -------------------------------------------------------------------------<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><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>
> <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>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<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" target="_blank">peter.blaha@tuwien.ac.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>