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<p class="MsoNormal">I don’t know which strain energy you are referring to by C11.<o:p></o:p></p>
<p class="MsoNormal">Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no issue in energy.<o:p></o:p></p>
<p class="MsoNormal">Here are the requested energy values at zero strain:<o:p></o:p></p>
<p class="MsoNormal">For C11-C12 (T to O),<o:p></o:p></p>
<p class="MsoNormal">-4018.09120388<o:p></o:p></p>
<p class="MsoNormal">For C33 (T to T),<o:p></o:p></p>
<p class="p1"><span class="s1">-4018.09118114</span><o:p></o:p></p>
<p class="MsoNormal">For C66 (T to O),<o:p></o:p></p>
<p class="MsoNormal">-4018.09118114 (As stated in the other email, I was able to calculate the e=0 in O to get -4018.09271499)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">By the way, were you able to verify the crash using e=0.3 for C44?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><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>
<b>Date: </b>Monday, November 14, 2022 at 10:06 PM<br>
<b>To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>, Park, Ken <Kenneth_Park@baylor.edu><br>
<b>Subject: </b>Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2<o:p></o:p></span></p>
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<p class="MsoNormal">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<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A">On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken <kenneth_park@baylor.edu> wrote:
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A"><o:p> </o:p></span></p>
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<p class="yiv9278854595msonormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A">Prof. Jamal,<o:p></o:p></span></p>
<p class="yiv9278854595msonormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";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.<o:p></o:p></span></p>
<p class="yiv9278854595msonormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A">Sincerely,<o:p></o:p></span></p>
<p class="yiv9278854595msonormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A">Ken<o:p></o:p></span></p>
<p class="yiv9278854595msonormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A"> <o:p></o:p></span></p>
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<p class="yiv9278854595msonormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;font-family:"Helvetica Neue";color:black">From:</span></b><span style="font-size:12.0pt;font-family:"Helvetica Neue";color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
on behalf of Morteza Jamal via Wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Monday, November 14, 2022 at 4:22 AM<br>
<b>To: </b>wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Cc: </b>m_jamal57@yahoo.com <m_jamal57@yahoo.com><br>
<b>Subject: </b>Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2</span><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A"><o:p></o:p></span></p>
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<p class="yiv9278854595msonormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A">I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01).<br>
<br>
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>
<br>
Please see:<br>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Helvetica Neue";color:#26282A"><br>
<br>
With best,<br>
Morteza<o:p></o:p></span></p>
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