<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear Shamik</p>
<p>I certainly did not follow all the discussion but it seems to me
that your objective is reachable if you properly define your
parameters. <br>
</p>
<p>You mention that the band structure is finally not the essential
point and you want to have a proper estimation of the voltage. <br>
</p>
<p>Here are two well-known problems: <br>
</p>
<p>- Li batteries voltage estimation is usually wrong and
corrections must be applied (depending on the functional). I
recommend the publications of Ceder's group. <br>
</p>
<p>- The choice of the functional may be crucial and for carbon GGA
is sometimes not the best. <br>
</p>
<p>I will thus recommend first to choose your functional by
estimating properly the band structure of the hexagonal cell of
graphene and only after switch to the monoclinic cell to estimate
the voltage. <br>
</p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">On 30/12/2022 15:51, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+pC_2mkCy1tQ8gP0asNjVYn_kgaWT6Oi95M+y18ngR3PA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">shamik15041981@gmail.com</a>
<mailto:<a href="mailto:shamik15041981@gmail.com"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">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>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
rel="noreferrer noreferrer noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">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 noreferrer noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">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: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>
WIEN2k: <a href="http://www.wien2k.at"
rel="noreferrer noreferrer noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at"
rel="noreferrer noreferrer noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
rel="noreferrer noreferrer noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">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 noreferrer noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
</blockquote>
</div>
</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>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/xavier-rocquefelte">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
------------------------</pre>
</body>
</html>