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<p class="MsoNormal"><span lang="EN-US">Dear Peter and Laurence, <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you for your valuable inputs. I have some followup queries.
<o:p></o:p></span></p>
<ol start="1" type="1">
<li class="MsoListParagraph" style="margin-bottom:12.0pt;mso-list:l0 level1 lfo2">
<span lang="EN-US">In the attached CIF file, I want to do DFT simulation on two situations. One when there is excess oxygen and one in less oxygen. However, I am confused as which part of the cif file I should modify/implement the changes
<o:p></o:p></span></li><ol start="1" type="a">
<li class="MsoListParagraph" style="margin-bottom:12.0pt;mso-list:l0 level2 lfo2">
<span lang="EN-US">If I add a new line and add more oxygen, I am unsure of what I should set in other parameters such as label, occupancy, fract_x,y,z etc.
<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-bottom:12.0pt;mso-list:l0 level2 lfo2">
<span lang="EN-US">I am also confused on how many additions/removal can be considered as significant addition/reduction.
<o:p></o:p></span></li></ol>
<li class="MsoListParagraph" style="margin-bottom:12.0pt;mso-list:l0 level1 lfo2">
<span lang="EN-US">When I am adding/subtracting oxygen, for realistic results (matching simulation with lab experimental data), I should be doing the simulations on a large supercell or unit cell (for oxygen vacancies, I know that I should do a supercell as
I cannot create it in the unit cell cif file)?<o:p></o:p></span></li></ol>
<p class="MsoNormal"><span lang="EN-US">Once again, thank you so much for your continuous support to the community.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div>
<p class="MsoNormal">With warm regards,<o:p></o:p></p>
<p class="MsoNormal">Pranjal<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif"><o:p></o:p></span></p>
</div>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Peter Blaha<br>
<b>Sent:</b> Thursday, June 15, 2023 5:11 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation and wien2k update.<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p>In addition to what L. Marks has already said:<o:p></o:p></p>
<p>A unit cell with 216 atoms should be run in mpi parallel mode. You won't have too many k-points probably, in particularly when doing position optimization.<o:p></o:p></p>
<p>About OMP Laurence Marks has already answered. The Intel mkl does not scale to higher OMP numbers. But: Test it out yourself. Set OMP_NUM_TREADS to 1 and run one iteration. Check the dayfile how long it takes. Set it to 2,4,8,16 and check the timing ....
You should see that lapw0 will benefit when you set it to 64 (for your 216 atom cell), but unfortunately not much speedup in lapw1/2 anymore.<o:p></o:p></p>
<p>Update of WIEN2k: You should install wien2k into a new directory, thus you do not destroy the old installation. In addition, there is a "copy" function in siteconfig which would copy the old settings to the new installation. It is briefly described on the
download page .and in the (new !) usersguide as well as in the "update" site of wien2k.<o:p></o:p></p>
<p>Updating is strongly recommended since the new init_lapw has some automatic precision settings and you won't run your supercell with 1000 k-points .....<o:p></o:p></p>
<p>Volume optimization for high vacancy concentration is ok. What you read in the UG concerns the stress tensor, which is only NREL.<o:p></o:p></p>
<p>Hf-4f: No, these are core/semicore states. You don't need onsite-hybrid or LDA+U. However, depending on your RMTs you may be able to put them into the core by specifying a charge criterium instead of an energy (like init -ecut 0.999)<o:p></o:p></p>
<p><o:p> </o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I have some general queries and it would be great if you can kindly provide me your feedback.
<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><br>
<br>
<br>
<o:p></o:p></p>
<ol start="1" type="1">
<li class="MsoListParagraph" style="mso-list:l1 level1 lfo1">I have 64 CPU (32 x 2) and more than 9 TB space and the system is dedicated entirely to do simulations on DFT. I was thinking to set the OMP_NUM_THREADS at 40 or 50 (even higher) to use the maximum
potential of the computer. But in the guidebook, it is recommended that I do not set it higher than 8. May I please the reason for this recommendation?<br>
<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="mso-list:l1 level1 lfo1">Is there a code to run_lapw continuously till it reaches the convergence and not start it again after 40 cycles?<br>
<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="mso-list:l1 level1 lfo1">If I do a volume optimization for a single unit cell and then I create a supercell of the optimized structure. Does the supercell remains in optimized volume condition? Or it is recommended that I
do a volume optimization for the supercell as well. Further is WIEN2k a reliable platform for volume optimization of HfO as in the guidebook on page 87 it mentions “The accuracy is thus limited to first and second row elements (maybe early 3d elements) and
in particular for the 5d series and above, large errors may occur due to the neglect of (scalar-) relativistic corrections.”<br>
<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="mso-list:l1 level1 lfo1">Lastly, as it says on the website that it is highly recommended to update the WIEN2K version, I am unable to find the manual where I can follow the instructions to update the version. As I have not
done any installation of WIEN2K (my past colleague installed the present version), I am worried that while upgrading I may commit some mistake. A guideline on updating would have been very helpful.<o:p></o:p></li></ol>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Looking forward to your kind feedback.
<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Thank you in advance.
<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">With warm regards,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Pranjal<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:1.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
</div>
<p class="MsoNormal"><br>
<br>
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<o:p></o:p></p>
<pre>_______________________________________________<o:p></o:p></pre>
<pre>Wien mailing list<o:p></o:p></pre>
<pre><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></pre>
<pre><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></pre>
<pre>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></pre>
</blockquote>
<pre>-- <o:p></o:p></pre>
<pre>-----------------------------------------------------------------------<o:p></o:p></pre>
<pre>Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<o:p></o:p></pre>
<pre>Phone: +43-158801165300<o:p></o:p></pre>
<pre>Email: <a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> <o:p></o:p></pre>
<pre>WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><o:p></o:p></pre>
<pre>-------------------------------------------------------------------------<o:p></o:p></pre>
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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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