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<p class="MsoNormal">Dear All,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have an issue with 2 different parts (not related to each other). They are as follows.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">I am having a hard time in getting a hcp structure of HfO0.7 (or Hf605 which is close to 0.7). Therefore, what I have done is that I have downloaded the hcp structure of HfPo and substituted
the Po with Oxygen. <br>
<br>
Now, I want to do the structural and volumetric relaxation so that I have the stable relaxed structure of HfO0.7. I did read the guidebook but I need guidance on what should be the correct order of optimisation (I am lost as I can’t understand from which optimisation
I should start). <br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">In the eloss programme, which part of the function does the eloss, epsilon and sigmak correspond to ? I guess eloss = energy loss function, epsilon = real part of the dielectric function
, sigmaK = imaginary part of the dielectric function. Am I right?<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Looking forward to your kind guidance. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<br>
<br>
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