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<p>Dear Jayfe,</p>
<p>eamp gives the amplitude of the external electric field. Since
the dipole is internal it is correct to set eamp = 0<br>
The dipole correction will self consistently determine the
required dipole - how do you want to know this before?</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<div class="moz-cite-prefix">On 4/16/21 1:43 PM, Jayfe Anthony Abrea
wrote:<br>
</div>
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<p class="MsoNormal">Hello Dr. Thomas,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">[I am still adjusting with this QE mailing
list. Thus, I made duplicate reply. Please bear with me Dr.
Thomas]<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m glad that you took notice on my
predicament. Thank you Dr. Thomas. My appreciations.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The input file I placed in this email
contains my initial positions of the atoms. The initial
distance between H and surface is actually that “bad” or that
far. I used the optimized positions of the slab with Fe
instead of Mn and applied it to my Pt/Mn slab in the hopes
that the atomic positions are closer to optimization. The z
atomic position of H went down from 0.618734 to 0.607984. It
still gave a similar oscillating result. =(<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">As for the applied external electric field,
I’ve read that eamp, along with edir, emaxpos, and eopreg are
adjusted for dipole correction of my slab system. I am not
sure if making eamp to zero can still provide dipole
correction. Will it still be OK to make it zero?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Jayfe<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a
href="https://go.microsoft.com/fwlink/?LinkId=550986"
moz-do-not-send="true">Mail</a> for Windows 10</p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From:
</b><a href="mailto:tbrumme@msx.tu-dresden.de"
moz-do-not-send="true">Thomas Brumme</a><br>
<b>Sent: </b>Friday, April 16, 2021 4:03 PM<br>
<b>To: </b><a
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">Quantum ESPRESSO users Forum</a>; <a
href="mailto:06302408@usc.edu.ph" moz-do-not-send="true">Jayfe
Anthony Abrea</a><br>
<b>Subject: </b>Re: [QE-users] My slab system does not
converge during optimization.Can you help me?</p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p>Hi Jayfe,</p>
<p>Maybe the initial distance between hydrogen and the surface
is just "bad"? Maybe reduce it a bit and see if this helps.<br>
Another thing I noticed:<br>
Do you really want an external electric field? Because the
eamp is nonzero...</p>
<p>Regards</p>
<p>Thomas</p>
<div>
<p class="MsoNormal">On 4/15/21 4:05 PM, Jayfe Anthony Abrea
wrote:<o:p></o:p></p>
</div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<div>
<p class="MsoNormal">Hello fellow QE users and developers, <o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">I am new to Quantum Espresso and I am
doing calculations on adsorption energy. I am using
BURAI 1.3 GUI to aid in my QE setup thus I am not sure
of the QE version that I am using. I am trying to do
optimization on the hydrogen atom on the bimetallic slab
(see attached input file). I have already employed
several tweakings since the calculations never
converged, such as:<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">- changed the mixing_mode to local-TF
since it is suited for inhomogeneous system like my slab
system<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">- lowering the mixing_beta to 0.1<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">- changing the ecutrho, ecutwfc, and
starting_magnetization to the ones recommended by this
website: <a
href="http://www.materialscloud.org/work/tools/qeinputgenerator"
moz-do-not-send="true">http://www.materialscloud.org/work/tools/qeinputgenerator</a><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">These tweakings are made based on
what I have read so far in this forum. After
calculations, the slab-adsorbate system didn't achieve
convergence in optimization (as seen in attached pics on
SCF and accuracy). Manganese in my system seems to be
problematic since when I tried replacing Mn with other
metals (e.g. Fe and Co in particular), it reaches
convergence and becomes optimized. I don't know now how
to resolve this issue. I am hoping that you have great
insights to address my plight.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">I would really appreciate your help
in this regard. Thank you!<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Cheers,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Jayfe Anthony<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Student<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">University of San Carlos<o:p></o:p></p>
</div>
</div>
<p class="MsoNormal"><br>
<br>
<o:p></o:p></p>
<pre>_______________________________________________</pre>
<pre>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" moz-do-not-send="true">www.max-centre.eu</a>)</pre>
<pre>users mailing list <a href="mailto:users@lists.quantum-espresso.org" moz-do-not-send="true">users@lists.quantum-espresso.org</a></pre>
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</blockquote>
<pre>-- </pre>
<pre>Dr. rer. nat. Thomas Brumme</pre>
<pre>Theoretical chemistry</pre>
<pre>TU Dresden - BAR / II49</pre>
<pre>Helmholtzstr. 18</pre>
<pre>01069 Dresden</pre>
<pre><o:p> </o:p></pre>
<pre>Tel: +49 (0)351 463 40844</pre>
<pre><o:p> </o:p></pre>
<pre>email: <a href="mailto:thomas.brumme@tu-dresden.de" moz-do-not-send="true">thomas.brumme@tu-dresden.de</a></pre>
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<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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