<div dir="ltr"><div>M-P = Makov-Payne? I don't think it changes the potential, just the energy<br><br></div>Paolo<br><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 2, 2018 at 4:01 AM, Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Thomas,<div><br></div><div>I played a bit with "assume_isolated='2D'" but I do not think that this can correct the electrostatic potential of charged sytems (in the sense that the potential becomes "flat") unless I am interpreting the output (attached) wrong.</div><div><br></div><div>One way that gives me a flat vacuum potential is to use the M-P scheme but that only works for cubic systems. After reading about the implementation in VASP a bit I also think that is what they recommend.</div><div><br></div><div>Best,</div><div>Chris </div></div><div class="gmail_extra"><br><div class="gmail_quote"><span class="">On Thu, Jun 28, 2018 at 7:04 PM, Dr. Thomas Brumme <span dir="ltr"><<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>></span> wrote:<br></span><div><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Chris,<br>
<br>
The potential shows the typical quadratic dependence on z since you're calculating a charged system - there is a homogeneous background charge since the 3D pbc system is assumed to be neutral. This has nothing to do with the dipole correction. Depending on what you want to do next it might be useful to set the flag assume_isolated='2D'<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
Zitat von Christoph Wolf <wolf.christoph@qns.science>:<div><div class="m_-2445180994175932384h5"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<br>
<br>
I am still observing something strange in my slab + dipole correction<br>
calculation that I do not fully understand.<br>
<br>
When using dipfield+tefield (eopreg and emaxpos well within the vacuum<br>
region) I encounter a "saggy" electrostatic potential (plot_num=11) despite<br>
the sawtooth efield potential (plot_num=12) looking as usual. Maybe someone<br>
can give it a look and confirm if this is due to the excess charge in the<br>
system (this does not happen when running the same system in VASP)?<br>
<br>
I attach input and the plot of the potential for 2 and 4 layers of vacuum<br>
(more vacuum does seem to improve the situation).<br>
<br>
Thank you in advance for your time and assistance!<br>
<br>
Chris<br>
<br>
PS: I am using a QE version with dipole bug fix:<br>
<br>
Program PWSCF v.6.2.2 starts on 25Jun2018 at 10:39:24<br>
<br>
--<br>
Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic Science<br>
Ewha Womans University, Seoul, South Korea<br>
</blockquote>
<br></div></div>
--<br>
Dr. rer. nat. Thomas Brumme<br>
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br>
Leipzig University<br>
Phillipp-Rosenthal-Strasse 31<br>
04103 Leipzig<br>
<br>
Tel: +49 (0)341 97 36456<br>
<br>
email: <a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a><br>
<br>
</blockquote></div></div></div><div><div class="h5"><br><br clear="all"><div><br></div>-- <br><div class="m_-2445180994175932384gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
</div></div></div>
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