<div dir="ltr">Dear Prof. Gavin.<br><div> Thank you for your response Sir. I will try to plot the band structure by following the links provided by you.</div><div><br></div><div>Thanks once again & Happy New Year! </div><div><br></div><div>with kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 31 Dec 2022 at 08:36, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@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>
<p>Your problem, where you have P1 structure but need bands
represented back in a hexagonal system structure, sounds like
something that maybe the fold2Bloch tool could help with. Though,
I don't know if it would be useful or not in your case. Should
that be something that you explorer further, the past posts at the
following two links might be of interest:<br>
</p>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21356.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21356.html</a><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18482.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18482.html</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div>On 12/30/2022 7:51 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Blaha,<br>
<div><br>
</div>
<div> I think the structure as used by me
& as can be used by downloading Graphene CIF file from
material project database are same with different
representation. I have checked the XRD of both the structures
in VESTA & they are providing the same XRD pattern for
both the structures. In this regard lithiation voltage for
both the cases should be same. However the bandstructures need
special k points which is available for hexagonal lattice
& not for this monoclinic lattice. However, if the
voltage is accurate I will not bother for the band structure.</div>
<div><br>
</div>
<div>with kind regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 30 Dec 2022 at 19:08,
shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">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">Specially if I want LiC6 unit cell?...</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 30, 2022,
18:47 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">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">Dear Prof. Blaha,
<div dir="auto"> . . . . . . Thank you for
your reply Sir. I have a very dumb question. Whether
the voltage simulated by this attached structure will
provide the same as will be provided by the single
unit cell?</div>
<div dir="auto"><br>
</div>
<div dir="auto">With kind regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 30, 2022,
18:03 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">This is not the
smallest unit cell of graphene but a 3 times larger <br>
monoclinic cell.<br>
<br>
Start with graphite, remove the atoms at the second
z=0.75 layer and <br>
eventually add some vacuum along z.<br>
<br>
<br>
Am 29.12.2022 um 18:34 schrieb shamik chakrabarti:<br>
> The structure of monolayer Graphenbe as I have
used is attached for your <br>
> reference.<br>
> <br>
> On Thu, 29 Dec 2022 at 18:32, shamik chakrabarti
<br>
> <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>
<mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>>>
wrote:<br>
> <br>
> Dear Wien2k users,<br>
> <br>
> I have simulated a
structure of Graphene<br>
> monolayer with primitive cell. I am getting
DOS & voltage<br>
> accurately. However, while plotting band
structure I am facing a<br>
> problem. In hexagonal Graphene the band
structure can be obtained<br>
> with Gamma-M-K-Gamma, where K is the dirac
point. However, in my<br>
> primitive cell I am getting a Brillouin Zone
of reciprocal lattice &<br>
> not able to detect the Dirac point.<br>
> <br>
> The purpose of taking a primitive cell of
monolayer Graphene lies on<br>
> the fact that I need control over all the C
atoms.<br>
> <br>
> Looking forward to hearing from you.<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>
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-- <br>
--------------------------------------------------------------------------<br>
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A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
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</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<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>
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</blockquote></div><br clear="all"><div><br></div>-- <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>