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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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                              <div style="font-size:small">Dr. Shamik
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              <pre cols="72">-- 
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/xavier-rocquefelte" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
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------------------------
Professeur des Universités de Rennes 1
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>
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                    <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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      <pre class="moz-quote-pre" wrap="">_______________________________________________
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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>
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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>
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