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Hi Lucian</div>
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The picture is visible, at least to me.</div>
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Pietro</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lucian D. Filip <lucian.filip@infim.ro><br>
<b>Sent:</b> Monday, June 24, 2024 17:05<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] PbTiO3 slab in vacuum with assume_isolated='2D'</font>
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<p>I am not sure if the picture I sent will be seen by someone since it doesn't appear here. I don't know what is the practice on this mailing list to show pictures.
<br>
</p>
<div class="x_moz-cite-prefix">On 24-Jun-24 1:24 PM, Lucian D. Filip wrote:<br>
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<blockquote type="cite">
<p>Sorry, for some reason the image was not attached to the message.<br>
</p>
<div class="x_moz-cite-prefix">On 24-Jun-24 1:09 PM, Lucian D. Filip wrote:<br>
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<blockquote type="cite">
<p>Hello,</p>
<p>I am looking at a PbTiO3 slab in vacuum. The slab is in a polarized state and I am trying to obtain the Hartree potential with the dipole correction applied. I have seen that the assumed_isolated = '2D' option should do just that. However, I do not understand
the result I am getting. In the attached picture I have plotted the Hartree potential averaged along the z axis, for the polarized state and the centro-simmetric state with polarization zero.</p>
<p>The slab is 5 PTO unit cells thick and there are 20 Angstroms of vacuum on each side. The vacuum region is well above the requirements of assume_isolated ='2D'. Can anyone explain two things:</p>
<p>1) why are there two regions in vacuum looking like a staircase.</p>
<p>2) why is there an electric field still present?</p>
<p><br>
</p>
<p>The weird artefacts at the edges of the supercell are due to the averaging procedure (i am still working on it, not sure where it is coming from).</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Lucian<br>
</p>
<p><br>
</p>
<p><img alt="" class="" data-outlook-trace="F:1|T:1" src="cid:part1.xJhf4nbz.Uz4vUAqd@infim.ro"></p>
<pre class="x_moz-signature" cols="72">--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: <a class="x_moz-txt-link-abbreviated x_moz-txt-link-freetext" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a>
Website: <a class="x_moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></pre>
</blockquote>
<pre class="x_moz-signature" cols="72">--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: <a class="x_moz-txt-link-abbreviated x_moz-txt-link-freetext" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a>
Website: <a class="x_moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></pre>
</blockquote>
<pre class="x_moz-signature" cols="72">--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: <a class="x_moz-txt-link-abbreviated" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a>
Website: <a class="x_moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></pre>
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