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<p class="MsoNormal"><span style="color:black">Dear Sir, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:black">Thank you for the tip. I have used it and am carrying on the calculations. I need further guidance.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:black">As far as my understanding goes, I should keep changing the percentage till the time I don’t see a minimum energy point (a curve whose either side should be higher, but till now I am only getting a straight line)
in the plot of energy vs volume. For the first few calculations, I changed the volume from -20 to 20% and found that -20 is has the minimum energy. Then when I change it from -30 to -10 (to see -30 has lower energy or not), I get the error
</span><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white">grep: lapw2*.<em><span style="font-family:"Arial",sans-serif;font-style:normal">error</span></em>: <em><span style="font-family:"Arial",sans-serif;font-style:normal">No
such file or directory exists (probably ghost bands are occurring at -30).</span></em></span><span style="color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><em><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal"><o:p> </o:p></span></em></p>
<p class="MsoNormal"><em><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal">So next what I think I should do is redo the initialisation and run scf with the minimum energy struct file obtained in the
earlier optimisation and don’t change the structure suggested by sgroup and again repeat the optimisation on this struct file so that I can check if loweing the volume more than -20 can minimise the energy (I will start with -10 to 0 as the existing structure
is already -20). <o:p></o:p></span></em></p>
<p class="MsoNormal"><em><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal"><o:p> </o:p></span></em></p>
<p class="MsoNormal"><em><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal">However, now I am getting the error 'NN' - overlapping spheres, which I will try to fix it (if free you may comment on this
too but I guess I may find a thread addressed to this error). <o:p></o:p></span></em></p>
<p class="MsoNormal"><em><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal"><o:p> </o:p></span></em></p>
<p class="MsoNormal"><em><b><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white">But my question is that am I going in the right direction with the optimisation procedure?</span></b></em><b><span style="color:black"><o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:black">Thank you for your help once again.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:black;mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black;mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal</span><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black;mso-ligatures:none;mso-fareast-language:EN-IN"><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"><b><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN">From:</span></b><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> Wien
<wien-bounces@zeus.theochem.tuwien.ac.at> <b>On Behalf Of </b>Gavin Abo<br>
<b>Sent:</b> Friday, August 18, 2023 5:06 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Volume optimization and Eloss function.<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<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].<span style="mso-ligatures:none;mso-fareast-language:EN-IN"><o:p></o:p></span></p>
<p>There you should see that you may select between two different packages.<o:p></o:p></p>
<p>If using <b>optimize</b>, there is:<o:p></o:p></p>
<p>[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)<o:p></o:p></p>
<p>Or if using <b>optimize_abc_lapw</b>, there is:<o:p></o:p></p>
<p>optimize_abc -t 2<o:p></o:p></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].<o:p></o:p></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.<o:p></o:p></p>
<p class="MsoNormal">[1] <a 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 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 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><o:p></o:p></p>
<p><o:p> </o:p></p>
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<p class="MsoNormal">On 8/17/2023 11:23 AM, Pranjal Nandi wrote:<o:p></o:p></p>
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<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<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:l1 level1 lfo3">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>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l1 level1 lfo3">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,</span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> </span><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><span style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><br>
<br>
</span><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#999999;mso-ligatures:none;mso-fareast-language:EN-IN">Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça
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<o:p></o:p></span></p>
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<br>
<br>
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Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada
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