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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">If the goal is to have a EFG that is a predictive as possible for experiment, then it is advised to take the experimental cell parameters (but with position optimization).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">If that EFG does not agree with experiment, then this is a trigger to search further. There can be many reasons (assuming both the experiment and the calculation are correctly done):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="mso-fareast-language:EN-US">You have an unusually sensitive case, where small details that usually do not matter do affect the EFG<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="mso-fareast-language:EN-US">The effect of temperature might be unusually large (your calculation is at 0 K)<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="mso-fareast-language:EN-US">Maybe the Ta atom is associated with a defect (vacancy, oxygen,…) and the experiment measures that complex.
<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="mso-fareast-language:EN-US">…<o:p></o:p></span></li></ul>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL">From:</span></b><span lang="NL"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Ramsewak Kashyap<br>
<b>Sent:</b> Monday, March 18, 2019 12:41 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Large difference in calculated and experimental EFG<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">atomic positions</span><span style="font-family:"Arial Narrow",sans-serif"> optimization means force relaxation.. I have did that. but I am asking about cell parameter optimization. Is it necessary
for .cif file getting form COD?? <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif">Thanks <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier <<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Yes, optimization of the atomic positions is absolutely necessary to have a meaningful value for Vzz and eta in a supercell.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Stefaan</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="NL">From:</span></b><span lang="NL"> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
<b>On Behalf Of </b>Ramsewak Kashyap<br>
<b>Sent:</b> Monday, March 18, 2019 12:23 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> [Wien] Large difference in calculated and experimental EFG</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Arial Narrow",sans-serif">Hi Wien2k users,</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Arial Narrow",sans-serif">I am doing EFG calculation for TiNi monoclinic phase, but I am getting large difference in Calculated and measured value, I have
taken parameters from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is structural optimization is necessary?? and eta value was also quite large as compare to measured value.</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Ramsewak Kashyap<br>
Saha Institute of Nuclear Physics<br>
9473811023<o:p></o:p></p>
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<p class="MsoNormal">_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
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SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Ramsewak Kashyap<br>
Saha Institute of Nuclear Physics<br>
9473811023<o:p></o:p></p>
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