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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="moz-cite-prefix">On 24-Jun-24 1:24 PM, Lucian D. Filip
wrote:<br>
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cite="mid:792ef305-1c75-4af7-9472-a3085de4cfbd@infim.ro">
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<p>Sorry, for some reason the image was not attached to the
message.<br>
</p>
<div class="moz-cite-prefix">On 24-Jun-24 1:09 PM, Lucian D. Filip
wrote:<br>
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cite="mid:ff22e1ab-c597-4e93-b5ab-82e4990e8266@infim.ro">
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<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 src="cid:part1.xJhf4nbz.Uz4vUAqd@infim.ro" alt=""
class=""></p>
<pre class="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="moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:lucian.filip@infim.ro" moz-do-not-send="true">lucian.filip@infim.ro</a>
Website: <a class="moz-txt-link-freetext"
href="https://lucianfilip.wordpress.com/" moz-do-not-send="true">https://lucianfilip.wordpress.com/</a></pre>
</blockquote>
<pre class="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="moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:lucian.filip@infim.ro" moz-do-not-send="true">lucian.filip@infim.ro</a>
Website: <a class="moz-txt-link-freetext"
href="https://lucianfilip.wordpress.com/" moz-do-not-send="true">https://lucianfilip.wordpress.com/</a></pre>
</blockquote>
<pre class="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="moz-txt-link-abbreviated" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a>
Website: <a class="moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></pre>
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