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<p>Dear Jayfe,</p>
<p>good to see that you managed to solve the problem :) Next time
you can help someone else ;)<br>
Remember that once you use the dipole correction you have to set
eamp to zero since there is a finite default value.</p>
<p>Cheerio</p>
<p>Thomas<br>
</p>
<div class="moz-cite-prefix">On 5/7/21 8:37 AM, Jayfe Anthony Abrea
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAEE2ZDhXhNRaD6dHoOEDVWKBCaPLu1EzK5ArJOrtOU91M+dxEQ@mail.gmail.com">
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<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" moz-do-not-send="true">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"
moz-do-not-send="true">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" moz-do-not-send="true">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"> </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"> </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"> </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" moz-do-not-send="true">https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L</a></p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">The accuracies for each iteration
are very low for each iteration as seen in this pic:</p>
<p class="MsoNormal"> </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" moz-do-not-send="true">https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc</a></p>
<p class="MsoNormal"> </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"> </p>
<p class="MsoNormal"><a
href="https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9"
target="_blank" moz-do-not-send="true">https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9</a></p>
<p class="MsoNormal"> </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"> </p>
<p class="MsoNormal">Best regards,</p>
<p class="MsoNormal">Jayfe</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Sent from <a
href="https://go.microsoft.com/fwlink/?LinkId=550986"
target="_blank" moz-do-not-send="true">Mail</a> for
Windows 10</p>
<p class="MsoNormal"> </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" moz-do-not-send="true">thomas.brumme@tu-dresden.de</a></pre>
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</blockquote>
<pre class="moz-signature" 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 class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@tu-dresden.de">thomas.brumme@tu-dresden.de</a></pre>
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