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<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="moz-txt-link-freetext" href="http://www.quantum-espresso.org/forum#1.0">http://www.quantum-espresso.org/forum#1.0</a>)<br>
</p>
<br>
<div class="moz-cite-prefix">On 09/17/18 09:49, Asad Mahmood wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPKVSczA49tdvw=PsM2TQJsT+1UkdXGMd9M=tp9zTAF5-m5K4A@mail.gmail.com">
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<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>
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<pre class="moz-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="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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