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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"> I just want to study
the effect of Li insertion in the optical properties of WO3. But first I have to obtain the atomic</span></span><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"> positions and lattice parameters after
Li insertion in those three structures. </span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">So, in particular, I would
like to know the steps I have to follow to obtain this information. </span></span><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Do I have to do force minimization and volume optimization, simultaneously?
Or should I do minimization first and then volume optmization after? or viceversa? And how do I do this?</span></div>
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I would appreciate any information on how to proceed. </div>
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Best Regards</div>
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<div><font size="2">Dr. Israel Pérez</font>
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<font size="2">Department of Physics and Mathematics, </font></p>
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<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;"><font size="2">National Council of Science and Technology</font></p>
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<font size="2">Insurgentes Sur No. 1582, </font></p>
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<font size="2">Del. Benito Juárez, México D. F.</font></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks@gmail.com><br>
<b>Sent:</b> Sunday, June 14, 2020 3:35 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Structure relaxation for WO3 with atomic insertion</font>
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<div dir="auto" style="font-family:sans-serif">To repeat, in cubic all your atoms are at high symmetry sites so internal relaxation is not possible. User error, the program is telling you. Please think it through.</div>
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<div dir="auto" style="font-family:sans-serif">N.B., to compare at the end you will need to convert everything to the smallest RMTs.</div>
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<div>_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div>
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