<div dir="auto">Inlined<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Jun 15, 2023, 16:54 Pranjal Nandi <<a href="mailto:pnandi@ub.edu">pnandi@ub.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal">Dear Sir/Madam, </p><p class="MsoNormal"><u></u></p>
<p class="MsoNormal">Hello.</p>
<p class="MsoNormal">My WIEN2k version is 21.1</p>
<p class="MsoNormal">I am fairly new to using WIEN2K and have been going through the guidebook as well as running smaller simulations over the last few months. After getting some confidence I am now trying to simulatate oxygen vacancies in HfO to find the optic
properties. I have created a supercell 2x2x2 and deleted 3 Oxygen atoms from the struct file. Presently when I run the simulation, overall there are 216 atoms.</p></div></div></blockquote></div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word"><div class="m_8760232373434831687WordSection1"><p class="MsoNormal"><u></u></p>
<p class="MsoNormal">I have some general queries and it would be great if you can kindly provide me your feedback.</p><p class="MsoNormal">
<u></u><u></u></p>
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<li class="m_8760232373434831687MsoListParagraph" style="margin-left:0in">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></li></ol></div></div></blockquote></div><div dir="auto">You will find that while 2 OMP are about 2x as fast as 1, 4 are less so (perhaps 3.5) and so on. Above 8 is not efficient. You should instead use k-point parallel, please see the UG, or use mpi.</div><div dir="auto"><br></div><div dir="auto">2. Is there a code to run_lapw continuously till it reaches the convergence and not start it again after 40 cycles?</div><div dir="auto"><br></div><div dir="auto">You can set the number of iterations to N using "-i N". You can also continue from where you were using the -NI option.</div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word"><div class="m_8760232373434831687WordSection1"><ol style="margin-top:0in" start="1" type="1"><li class="m_8760232373434831687MsoListParagraph" style="margin-left:0in">
<u></u><u></u></li><li class="m_8760232373434831687MsoListParagraph" style="margin-left:0in">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. </li></ol></div></div></blockquote></div><div dir="auto">This is tricky! If you are simulating a few vacancies in otherwise bulk, then the surrounding bulk sets the lattice parameters and you should not change them. If you are trying to simulate reduced HfO with a large number of vacancies then you should relax the lattice parameters. In both cases you need to relax the internal positions (-min).</div><div dir="auto"><br></div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word"><div class="m_8760232373434831687WordSection1"><ol style="margin-top:0in" start="1" type="1"><li class="m_8760232373434831687MsoListParagraph" style="margin-left:0in">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></li></ol></div></div></blockquote></div><div dir="auto">The biggest issue to worry about first is the treatment of the 4f electrons. This requires an on-site hybrid or, not so good, a Hubbard U. You should read more general DFT background first, this is not simple.</div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word"><div class="m_8760232373434831687WordSection1"><ol style="margin-top:0in" start="1" type="1"><li class="m_8760232373434831687MsoListParagraph" style="margin-left:0in">
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<u></u><u></u></li><li class="m_8760232373434831687MsoListParagraph" style="margin-left:0in">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.</li></ol></div></div></blockquote></div><div dir="auto">You need to get the password from your colleague first. If you do not have this you should contact Peter Blaha directly. </div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word"><div class="m_8760232373434831687WordSection1">
<p class="MsoNormal"><span lang="EN-IN"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN">Looking forward to your kind feedback.
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN">Thank you in advance.
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN">With warm regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN">Pranjal<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-IN" style="font-size:1.0pt;font-family:"Calibri Light",sans-serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
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