<div dir="auto"><div dir="auto"></div>Dear Thomas,<div dir="auto">I did not include dipole correction. In fact I never heard about it and new 2D cutoff technique.</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">Asad Mahmood,</div><div dir="auto">Physics Department</div><div dir="auto">Quaid e Azam University,</div><div dir="auto">Islamabad, Pakistan<br><div class="gmail_quote" dir="auto"><div dir="ltr">On Mon, Sep 17, 2018, 2:02 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank" rel="noreferrer">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Hi Asad,</p>
<p>did you consider to include a dipole correction? Or maybe using
the new 2D cutoff technique?<br>
I think that this might be important for a 2D system in which you
only hydrogenated one side.</p>
<p>Regards</p>
<p>Thomas</p>
<p>P.S.: Please add your affiliation as also stated in the Posting
Guidelines (<a class="m_4568648012163111602m_3154797084402526676moz-txt-link-freetext" href="http://www.quantum-espresso.org/forum#1.0" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org/forum#1.0</a>)<br>
</p>
<br>
<div class="m_4568648012163111602m_3154797084402526676moz-cite-prefix">On 09/17/18 09:49, Asad Mahmood wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">Hi,
<div dir="auto"><br>
</div>
<div dir="auto">I did relax calculation for monolayer Germanene
(honeycomb) with about 20 angstrom vacuum between two layers.
I did it for single sided hydrogenation. Final relaxed
coordinates gave me different values of Ge-H bond length. One
was 1.49 angstrom while other was 1.52 angstrom. Buckling
length also decreased, while it should not decrease according
to previous literature. </div>
<div dir="auto">Is there any error?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Asad</div>
</div>
<br>
<fieldset class="m_4568648012163111602m_3154797084402526676mimeAttachmentHeader"></fieldset>
<br>
<pre>_______________________________________________
users mailing list
<a class="m_4568648012163111602m_3154797084402526676moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a>
<a class="m_4568648012163111602m_3154797084402526676moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<br>
<pre class="m_4568648012163111602m_3154797084402526676moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="m_4568648012163111602m_3154797084402526676moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
</div>
</blockquote></div></div></div>