<div>                I checked your results.<br>In this situation, i prefer to remove zero-strain (e=0) from your calculations.<br>It behaves as a bad-point (energy jump)<br><br>Can you send me the energy of zero-strain<br>for c11, c33, c66 ,... calculations?<br><br>In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)<br>,we found C44=122.3 GPa for TiO2(Rutile).<br><br>With best,<br>Morteza<br>            </div>            <div class="yahoo_quoted" style="margin:10px 0px 0px 0.8ex;border-left:1px solid #ccc;padding-left:1ex;">                        <div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">                                <div>                    On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken <kenneth_park@baylor.edu> wrote:                </div>                <div><br></div>                <div><br></div>                <div><div id="yiv9278854595"><style>#yiv9278854595 filtered {}#yiv9278854595 filtered {}#yiv9278854595 filtered {}#yiv9278854595 filtered {}#yiv9278854595 p.yiv9278854595MsoNormal, #yiv9278854595 li.yiv9278854595MsoNormal, #yiv9278854595 div.yiv9278854595MsoNormal   {margin:0in;font-size:11.0pt;font-family:sans-serif;}#yiv9278854595 a:link, #yiv9278854595 span.yiv9278854595MsoHyperlink       {color:blue;text-decoration:underline;}#yiv9278854595 span.yiv9278854595EmailStyle19    {font-family:sans-serif;color:windowtext;}#yiv9278854595 .yiv9278854595MsoChpDefault    {font-size:10.0pt;}#yiv9278854595 filtered {}#yiv9278854595 div.yiv9278854595WordSection1       {}</style><div><div class="yiv9278854595WordSection1"><p class="yiv9278854595MsoNormal">Prof. Jamal,</p> <p class="yiv9278854595MsoNormal">Thank you for your reply. I just emailed you with the requested files. I also have included *.outputeos, which was used to calculate the elastic moduli at 0 GPa.</p> <p class="yiv9278854595MsoNormal">Sincerely,</p> <p class="yiv9278854595MsoNormal">Ken</p> <p class="yiv9278854595MsoNormal">  </p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in;"><p style="margin-bottom:12.0pt;" class="yiv9278854595MsoNormal"><b><span style="font-size:12.0pt;color:black;">From:</span></b><span style="font-size:12.0pt;color:black;">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Morteza Jamal via Wien <wien@zeus.theochem.tuwien.ac.at><br clear="none"><b>Date: </b>Monday, November 14, 2022 at 4:22 AM<br clear="none"><b>To: </b>wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br clear="none"><b>Cc: </b>m_jamal57@yahoo.com <m_jamal57@yahoo.com><br clear="none"><b>Subject: </b>Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2</span></p> </div><div><p class="yiv9278854595MsoNormal">I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01).<br clear="none"><br clear="none">Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar and zip files till check them (m_jamal57@yahoo.com)<br clear="none"><br clear="none">Please see:<br clear="none"><a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&amp;reserved=0">https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&amp;reserved=0</a><br clear="none"><br clear="none"><a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkv&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3D&amp;reserved=0">https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkv&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3D&amp;reserved=0</a></p><div id="yiv9278854595yqtfd82230" class="yiv9278854595yqt4618751758"><br clear="none"><br clear="none">With best,<br clear="none">Morteza</div><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none">Wien@zeus.theochem.tuwien.ac.at<br clear="none"><a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3D&amp;reserved=0">https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3D&amp;reserved=0</a><br clear="none">SEARCH the MAILING-LIST at:  <a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3D&amp;reserved=0">https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&amp;data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3D&amp;reserved=0</a><div id="yiv9278854595yqtfd26235" class="yiv9278854595yqt4618751758"></div><div id="yiv9278854595yqtfd14990" class="yiv9278854595yqt4618751758"></div></div><div id="yiv9278854595yqtfd52329" class="yiv9278854595yqt4618751758"></div></div><div id="yiv9278854595yqtfd38886" class="yiv9278854595yqt4618751758"></div></div></div></div>            </div>                </div>