<div>                I was able to verify the crash using e=0.3 for C44 with -set-TOL option as:<br><br>sgroup -wi tio2r.struct -wo tio2r.struct_sgroup  -set-TOL=0.001<br><br>And then<br>cp tio2r.struct_sgroup  tio2r.struct<br><br>With best,<br>Morteza            </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 Tuesday, November 15, 2022, 08:28:44 PM GMT+3:30, Park, Ken <kenneth_park@baylor.edu> wrote:                </div>                <div><br></div>                <div><br></div>                <div><div id="yiv3494958194"><style><!--#yiv3494958194 filtered {}#yiv3494958194 filtered {}#yiv3494958194 filtered {}#yiv3494958194 filtered {}#yiv3494958194 filtered {}#yiv3494958194 filtered {}#yiv3494958194 p.yiv3494958194MsoNormal, #yiv3494958194 li.yiv3494958194MsoNormal, #yiv3494958194 div.yiv3494958194MsoNormal        {margin:0in;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3494958194 a:link, #yiv3494958194 span.yiv3494958194MsoHyperlink  {color:blue;text-decoration:underline;}#yiv3494958194 p.yiv3494958194msonormal, #yiv3494958194 li.yiv3494958194msonormal, #yiv3494958194 div.yiv3494958194msonormal     {margin-right:0in;margin-left:0in;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3494958194 span.yiv3494958194EmailStyle27   {font-family:"Calibri", sans-serif;color:windowtext;}#yiv3494958194 p.yiv3494958194p1, #yiv3494958194 li.yiv3494958194p1, #yiv3494958194 div.yiv3494958194p1  {margin:0in;font-size:8.5pt;font-family:Menlo;color:black;}#yiv3494958194 span.yiv3494958194s1  {}#yiv3494958194 .yiv3494958194MsoChpDefault    {font-size:10.0pt;}#yiv3494958194 filtered {}#yiv3494958194 div.yiv3494958194WordSection1       {}--></style><div><div class="yiv3494958194WordSection1"><p class="yiv3494958194MsoNormal">I don’t know which strain energy you are referring to by C11.</p> <p class="yiv3494958194MsoNormal">Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no issue in energy.</p> <p class="yiv3494958194MsoNormal">Here are the requested energy values at zero strain:</p> <p class="yiv3494958194MsoNormal">For C11-C12 (T to O),</p> <p class="yiv3494958194MsoNormal">-4018.09120388</p> <p class="yiv3494958194MsoNormal">For C33 (T to T),</p> <p class="yiv3494958194p1"><span class="yiv3494958194s1">-4018.09118114</span></p> <p class="yiv3494958194MsoNormal">For C66 (T to O),</p> <p class="yiv3494958194MsoNormal">-4018.09118114 (As stated in the other email, I was able to calculate the e=0 in O to get -4018.09271499)</p> <p class="yiv3494958194MsoNormal">  </p> <p class="yiv3494958194MsoNormal">By the way, were you able to verify the crash using e=0.3 for C44?</p> <p class="yiv3494958194MsoNormal">  </p> <p class="yiv3494958194MsoNormal">  </p> <div id="yiv3494958194yqt13076" class="yiv3494958194yqt8931732090"><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in;"><p style="margin-bottom:12.0pt;" class="yiv3494958194MsoNormal"><b><span style="font-size:12.0pt;color:black;">From:</span></b><span style="font-size:12.0pt;color:black;">m_jamal57@yahoo.com <m_jamal57@yahoo.com><br clear="none"><b>Date: </b>Monday, November 14, 2022 at 10:06 PM<br clear="none"><b>To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>, Park, Ken <Kenneth_Park@baylor.edu><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="yiv3494958194MsoNormal">I checked your results.<br clear="none">In this situation, i prefer to remove zero-strain (e=0) from your calculations.<br clear="none">It behaves as a bad-point (energy jump)<br clear="none"><br clear="none">Can you send me the energy of zero-strain<br clear="none">for c11, c33, c66 ,... calculations?<br clear="none"><br clear="none">In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)<br clear="none">,we found C44=122.3 GPa for TiO2(Rutile).<br clear="none"><br clear="none">With best,<br clear="none">Morteza</p> </div><div style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:7.5pt;"><div><div><p class="yiv3494958194MsoNormal"><span style="font-size:10.0pt;color:#26282A;">On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken <kenneth_park@baylor.edu> wrote:</span></p> </div><div><p class="yiv3494958194MsoNormal"><span style="font-size:10.0pt;color:#26282A;">  </span></p> </div><div><p class="yiv3494958194MsoNormal"><span style="font-size:10.0pt;color:#26282A;">  </span></p> </div><div><div id="yiv3494958194"><div><div><p class="yiv3494958194msonormal"><span style="font-size:10.0pt;color:#26282A;">Prof. Jamal,</span></p> <p class="yiv3494958194msonormal"><span style="font-size:10.0pt;color:#26282A;">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.</span></p> <p class="yiv3494958194msonormal"><span style="font-size:10.0pt;color:#26282A;">Sincerely,</span></p> <p class="yiv3494958194msonormal"><span style="font-size:10.0pt;color:#26282A;">Ken</span></p> <p class="yiv3494958194msonormal"><span style="font-size:10.0pt;color:#26282A;"> </span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in;"><p style="margin-bottom:12.0pt;" class="yiv3494958194msonormal"><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><span style="font-size:10.0pt;color:#26282A;"></span></p> </div><div><p class="yiv3494958194msonormal"><span style="font-size:10.0pt;color:#26282A;">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&data=05%7C01%7CKenneth_Park%40baylor.edu%7C9a262f9fb9fa4fe521b308dac6be9ce9%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040819655958157%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=nZC1Goc80QnuoEKsuTsPdHgis8Oz2hMRxq59yELR1AA%3D&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&data=05%7C01%7CKenneth_Park%40baylor.edu%7C9a262f9fb9fa4fe521b308dac6be9ce9%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040819655958157%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=fCSCLCYwdHRq%2FY8DRYyLTyZF1zpUzCqq213WyDiOcB8%3D&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></span></p> <div id="yiv3494958194yqtfd82230"><p class="yiv3494958194MsoNormal"><span style="font-size:10.0pt;color:#26282A;"><br clear="none"><br clear="none">With best,<br clear="none">Morteza</span></p> </div><p class="yiv3494958194MsoNormal"><span style="font-size:10.0pt;color:#26282A;"><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&data=05%7C01%7CKenneth_Park%40baylor.edu%7C9a262f9fb9fa4fe521b308dac6be9ce9%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040819655958157%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=tGBaq44OgQ3cGbS9%2B%2BGijmW01JtRL7TpxymGOirmCwc%3D&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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