<div dir="ltr">Dear Dr. Thomas,<div><br></div><div>For the long time tweaking and troubleshooting, I was able to provide a way for my calculations involving Mn to converge. I want to thank you for your inputs and suggestions.</div><div><br></div><div>What I did is to follow your suggestion of changing the Mn pseudopotential from 1.0.0 to the older 0.3.1 version. I'm not sure why it converges on the older version in contrast to the newer one. It was the least expected change that I wanted to do to my setup but somehow it works. I redo the convergence test using 0.3.1 version and I found the convergence at around 65 Ry cutoff, same as the one suggested by the <a href="http://materialscloud.org">materialscloud.org</a> site. There's only a difference of 0.0015 Ry on calculated energies between using 65 Ry cutoff and 120 Ry cutoff. Using beyond 100 Ry cutoff has driven my computer crazy thus I would opt to use the least cutoff viable for me. I'd be using the dual of 12 to be safe. I can also revert back to a simpler setup (e.g. removing eamp, esm; using 'david') for my further calculations.</div><div><br></div><div>I am grateful for your time looking at my predicament Dr. Thomas. Such a pleasure having a correspondence with you. Hoping to keep in touch with you in the future. </div><div><br></div><div>Thank you once again.</div><div><br></div><div>Cheers,</div><div><br></div><div>Jayfe Anthony Abrea</div><div>Graduate Student</div><div>University of San Carlos</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 21, 2021 at 2:48 PM Thomas Brumme <<a href="mailto:tbrumme@msx.tu-dresden.de">tbrumme@msx.tu-dresden.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Jayfe,</p>
<p>having a closer look at your input I'm a bit confused about some
things but lets try to stick first to your specific<br>
problem - you mentioned in your first email, that the calculation
is running with elements other than Mn and<br>
that you thus think that Mn is the problem.</p>
<p>Now, did you try replacing the pseudopotential?</p>
<p>Looking at the graph of the SSSP:
<a href="https://www.materialscloud.org/discover/sssp/plot/precision/Mn" target="_blank">https://www.materialscloud.org/discover/sssp/plot/precision/Mn</a><br>
I see that the pseudopotential you're using might have some
problem - even with a dual of 16 it is not really<br>
looking good until a cutoff of about 120 Ry. Sure, phonons and
related properties are different from standard<br>
scf convergence, but it is weird. Maybe try using the older 0.3.1
version of the pslibrary.</p>
<p>Did you try to increase the cutoff?</p>
<p>Considering the very same graph of the SSSP, I think that a
cutoff of 45 Ry is just not enough for Mn.<br>
Try increasing in reasonable steps (i.e., 50, 60, 70) with a dual
of 8 or 16 for the 0.3.1 or the 1.0.0 version of<br>
the pslibrary, respectively. If it converges (only one scf, no
relaxation, but printing the forces) compare results<br>
to see what might be a converged value. How big is the change in
the total energy? How do the forces<br>
converge? What about magnetization? And so on and so forth... The
standard way to get a reasonable set of<br>
ecutwfc and ecutrho for your system...</p>
<p>So, concerning your input:</p>
<p>I know that you created the input with some tool, but it does not
make sense. You should check this...<br>
First of all, delete everything which you don't use, just to be
sure that there is no problem. Why do you set<br>
esm parameters, if you don't use the method? Why is eamp still set
to a finite value? Before trying some<br>
different diagonalization methods try the standard 'david'.
startingpot and startingwfc usually don't need to<br>
be set.</p>
<p>In summary, I would try to change the pseudo and increase the
cutoff. And I would clean the input. Then you<br>
need to make convergence checks.</p>
<p>Regards</p>
<p>Thomas</p>
<p><br>
</p>
<div>On 4/20/21 4:55 PM, Jayfe Anthony Abrea
wrote:<br>
</div>
<blockquote type="cite">
<div>
<p class="MsoNormal">Hello Dr. Thomas,</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">First of all, I would like to thank you for
giving your inputs on my case last week. I do hope you can
still extend a helping hand on this predicament of mine. </p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I would like to give you an update on my
predicament on optimization process. Attached in this email is
my input file in which the eamp was set to zero. During
calculations, the results are still oscillating for each
iteration. I didn’t stopped the calculation but I can see that
it’s not going better. It even gave a positive value for
calculated scf energy per iteration as seen in this pic:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><a href="https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L" target="_blank">https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L</a></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">The accuracies for each iteration are very
low for each iteration as seen in this pic:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><a href="https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc" target="_blank">https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc</a></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Then let me share to you the ongoing result
for the magnetization for each iteration in this pic:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><a href="https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9" target="_blank">https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9</a></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I hope you can shed light to this matter
Dr. Thomas. I’m not sure now as to why the Mn cannot undergo
proper optimization unlike the Fe and Co.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Best regards,</p>
<p class="MsoNormal">Jayfe</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
</blockquote>
<pre cols="72">--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: <a href="mailto:thomas.brumme@tu-dresden.de" target="_blank">thomas.brumme@tu-dresden.de</a></pre>
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