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<p class="MsoNormal">Prof. Jamal,<o:p></o:p></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal">Sincerely,<o:p></o:p></p>
<p class="MsoNormal">Ken<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">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<o:p></o:p></span></p>
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<p class="MsoNormal">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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<br>
With best,<br>
Morteza<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
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