<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">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">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>
                    > _______________________________________________<br>
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                    <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">peter.blaha@tuwien.ac.at</a> 
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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>
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</pre>
      </blockquote>
      <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">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
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    </blockquote>
    <pre cols="72">-- 
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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------------------------</pre>
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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>