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<p>OK :) Using HSE06 allows to do not have to do correction. <br>
</p>
<p>But you must be aware that you are in the error bar of the
method. It is why I was surprised by this calculation (between
materials used as negative electrodes). <br>
</p>
<p>The error bar in HSE is about 0.1, 0.2 and can reach 0.4 V in
some cases, as shown in this paper:
<a class="moz-txt-link-freetext" href="https://www.nature.com/articles/npjcompumats20162">https://www.nature.com/articles/npjcompumats20162</a>. <br>
</p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 30/12/2022 17:44, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rqfFOqfriE-c3Rj13JPoY_LqWJBf8xpejwjqt_sfABOw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Prof. Xavier,
<div><br>
</div>
<div> I have used HSE06 to simulate both C6
(graphene) & LiC6 with monoclinic structure & obtained
0.12 V (with respect to Li cathode) which matches perfectly
with the experimental report. </div>
<div><br>
</div>
<div>Looking forward to your further advice Sir.</div>
<div><br>
</div>
<div>with regards,<br>
<h3 class="gmail-iw"
style="overflow:hidden;white-space:nowrap;font-size:0.75rem;font-weight:inherit;margin:inherit;text-overflow:ellipsis;font-family:"Google
Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif;color:rgb(95,99,104);line-height:20px"><br>
</h3>
<div><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 30 Dec 2022 at 21:01,
xavier rocquefelte <<a
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
moz-do-not-send="true" class="moz-txt-link-freetext">xavier.rocquefelte@univ-rennes1.fr</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>One more point the negative electrode is usually graphite
and not graphene. <br>
</p>
<p>To estimate a voltage you need a positive electrode. <br>
</p>
<p>Estimating the voltage implies to properly treat not only
the negative but the positive electrode materials and with
the same functional. <br>
</p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div>On 30/12/2022 16:26, xavier rocquefelte wrote:<br>
</div>
<blockquote type="cite">
<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>On 30/12/2022 15:51, 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" 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>
>
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-- <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>
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Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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<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>
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