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<p>If the structure is still hexagonal after the substitution, the
starting point could be section "5.3 Structure optimization" on
lattice parameter optimization starting on page 87 in the WIEN2k
23.1 (or 23.2) usersguide [1].<br>
</p>
<p>There you should see that you may select between two different
packages.</p>
<p>If using <b>optimize</b>, there is:</p>
<p>[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)<br>
</p>
<p>Or if using <b>optimize_abc_lapw</b>, there is:</p>
<p>optimize_abc -t 2<br>
</p>
<p>After that, if the structure contains any free positions for
atomic position optimization, then there is section "5.3.2
Minimization of internal parameters" on page 91 of the usersguide
[1].<br>
</p>
<p>Yes, case.eloss is for the loss function [2]. On slide 9 in [3],
it looks to be showing that case.epsilon contains the real and
imaginary parts for the complex dielectric tensor and case.sigmak
contains the real and imaginary parts for the optical
conductivity.<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[2] Slide 22:
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf">http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf</a><br>
[3]
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf</a><br>
<p><br>
</p>
<div class="moz-cite-prefix">On 8/17/2023 11:23 AM, Pranjal Nandi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AS5PR07MB10084FDC4D02F168511C3F055AB1AA@AS5PR07MB10084.eurprd07.prod.outlook.com">
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<div class="WordSection1">
<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" type="1" start="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>
</div>
<br>
<br>
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