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<p>Sorry, I meant to say 'bc2'! Not 'bc1'.<br>
</p>
<div class="moz-cite-prefix">On 10/04/2022 11:20, Lucian D. Filip
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:3b9d14a5-966c-772c-57b1-dc4830014c3c@infim.ro">
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<p>Hello all,</p>
<p><br>
</p>
<p>I am trying to understand the ESM example in the QE github
repo. It says in the description that the example is divided in
three parts but it doesn't mention it the parts depend on
oneanother. Is this the case? I.e. if you don't do the first
part of the example then the rest cannot be done?</p>
<p>Another point of confusion if the FCP part of the calculation.
Is this a 'relax' type of calculation or can it be performed on
a regular 'scf' run? <br>
</p>
<p>Also this requirement of a slab to be centered in z=0. It would
have been very informative if the example didn't use a 1 atom
thin layer of Al for the slab. What is the vacuum region
requirement for such a calculation?</p>
<p>I am trying to study a large 1x1xN structure consisting of
SrRuO3/PbTiO3/SrTiO3/PbTiO3/SrRuO3 layers of different
thicknesses. I would like to consider the 'bc1' case where the
structure is surrounded by semi infinite metal electrodes. Do I
still need a vaccum region for this case? Or I just construct a
1x1xN supercell centered around z=0 and se the esm_w parameter
to 0.</p>
<p>Since my structure involves PbTiO3 which is a ferroelectric
with a large bulk polarization, can I use FCP to obtain a
correct Hartree potential for this case?</p>
<p>A simple 'scf' calculation on this 1x1xN structure surrounded
by vacuum regions, does not converge even after hundreds of
steps and no combination of cutoff, k points, mixing beta etc
solves this problem. I suspect the problem lies with the effect
of polarization and a possible solution would be ESM method
(although I expect will take quite a long time).<br>
</p>
<p><br>
</p>
<p>Regards,</p>
<p><br>
</p>
<p>Lucian</p>
<p><br>
</p>
<p>P.S.: since the structure is quite large I am not including
here an input file but I can provide it upon request. <br>
</p>
<p><br>
</p>
<p>--- </p>
<div class="moz-signature"><b>Dr. Lucian Dragos Filip</b><br>
National Institute of Materials Physics<br>
Atomistilor str. 405A, PO Box MG. 7<br>
Magurele, 077125<br>
Bucharest, Romania<br>
E-mail: <url><a class="moz-txt-link-abbreviated
moz-txt-link-freetext" href="mailto:lucian.filip@infim.ro"
moz-do-not-send="true">lucian.filip@infim.ro</a></url><br>
Website: <url><a class="moz-txt-link-freetext"
href="https://lucianfilip.wordpress.com/"
moz-do-not-send="true">https://lucianfilip.wordpress.com/</a></url><br>
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<br>
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<div class="moz-signature">-- <br>
<b>Dr. Lucian Dragos Filip</b><br>
National Institute of Materials Physics<br>
Atomistilor str. 405A, PO Box MG. 7<br>
Magurele, 077125<br>
Bucharest, Romania<br>
E-mail: <url><a class="moz-txt-link-abbreviated" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a></url><br>
Website: <url><a class="moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></url><br>
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