<div dir="ltr">Hi, I am not too sure about details but people suggest to use vacuum size twice longer or more than any other dimension. <div><br></div><div>Check this paper if you want to do charge surface simulation <span style="font-family:Times;font-size:9px">PHYSICAL REVIEW B 73, 115407 </span><span class="gmail-s1" style="font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:9px;line-height:normal;font-family:Helvetica"></span><span style="font-family:Times;font-size:9px">2006</span></div>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:9px;line-height:normal;font-family:Times"><span class="gmail-s1" style="font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;line-height:normal;font-family:Helvetica"></span></p></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 6, 2021 at 1:01 AM Ondrej Krejci <<a href="mailto:gondoli...@gmail.com">gondoli...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Dmitrii!<div><br></div><div>Thank you a lot for your reply! I'm going to test it immediately. I normally use 5 Angstrom of Vacuum in every edge, that is not periodic. Is there some big reason to put there more vacuum?<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 5 July 2021 at 14:40:01 UTC+3 <a href="mailto:dre...@gmail.com" target="_blank">dre...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Hi, I did some 2D calculations for E ads on slabs, for this 2D geometry you need to use Poison Analytic. Wavelets is only for non-periodic system. You also need to consider enough vacuum in your non periodic direction.<div dir="auto"><br></div><div dir="auto">Regards,</div><div dir="auto">Dmitrii</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 5, 2021, 7:30 PM Ondrej Krejci <<a rel="nofollow">gond...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div>Dear CP2K users and developers,<div><br></div><div>I am trying to calculate systems with only 2D periodic boundary conditions, because of necessity to apply electric field. As I've found out from attempts of my predecessors, one of the way how to do it, is to use "wavelet" poisson solver with periodic "XZ" conditions. Unfortunately, I've found out, that this seem to work only for orthogonal cells. When I am using the "wavelet" with non-orthogonal cells, I get completely non-sense geometries during optimisation. I attach a difference between standard periodic and wavelet run (input files, output file and output geometries).</div><div>Please is there some way around it? - 2D periodic boundary conditions with non-orthogonal cell?</div><div>If not - what kind of setup/keywords are available for running kind big systems (2000 atoms). I am trying to run the orthogonal cell at the moment, however it seems that with the similar setup I am limited to ~ 5000 cores and also restart with usage of wfn files crushes.</div><div>Thank you very much for your answer!</div><div>Kind regards,</div><div>Ondrej</div></div></div><div><div><br></div></div>
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