<div dir="ltr"><div dir="ltr">Dear Prof. Marks,<div><br></div><div>                    I am replying to all of your comments as below;</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 19 Oct 2021 at 12:50, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@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">To what extent does the existing literature indicate that, for your compound, positions change with full hybrids?</div></blockquote><div>  I have used HSE06 for a structure having experimental lattice parameters & coordinates, however, it showed large forces > 200 mRy/au for some atoms. </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"><div dir="auto"><br></div><div dir="auto">To what extent is it relevant for you to use a full hybrid? Of course in some cases they are bad!</div></div></blockquote><div> I have simulated redox potential with both GGA+U & HSE06 for an experimental structure. With HSE06 we are getting redox potential close to experimental values. </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"><div dir="auto"><br></div><div dir="auto">To what extent do properties you might want to know (such as band gaps) depend upon minor lattice parameter changes?</div></div></blockquote><div>My main concern is the redox potential which obviously depends on & can be found accurately with groud state configuration </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"><div dir="auto"><br></div><div dir="auto">How accurate is the experimental data you are comparing to?</div></div></blockquote><div>There are several expt. literature which indicates the same expt. voltage for the oxide material </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"><div dir="auto"><br></div><div dir="auto">Have you searched the non-W2k literature?</div></div></blockquote><div>Yes. In literature, it has been described that we can achieve accurate redox potential by using HSE06. The link for the same is: </div><div> <a href="https://journals.aps.org/prb/pdf/10.1103/PhysRevB.92.115118">https://journals.aps.org/prb/pdf/10.1103/PhysRevB.92.115118</a> </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"><div dir="auto"><br></div><div dir="auto">Have you searched the list?</div><div dir="auto">Yes, but have not get any useful information.. <br><div dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Oct 19, 2021, 1:31 AM 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="ltr">Dear Wien2k users,<div><br></div><div>                         As we know that atomic coordinates can not be optimized using HSE06, <b>should we optimize cell shape & coordinates with GGA, prior to applying HSE06 and then use HSE06 for further optimization of lattice parameters?</b></div><div><br></div><div>Any response will be eagerly awaited.</div><div><br></div><div>Thanks & Regards,<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></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></div>