<div dir="ltr">On Sun, Dec 3, 2017 at 2:09 PM, Manoar Hossain <span dir="ltr"><<a href="mailto:manoarphy@niser.ac.in" target="_blank">manoarphy@niser.ac.in</a>></span> wrote:<br><br><div class="gmail_extra"><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 dir="ltr"><div><div><div>Thanks for your kind reply but [...] Your first suggestion (A) is not working, can you please enlighten me why ?</div></div></div></div></blockquote><div><br></div><div>I am not a Zen master. I can just explain the origin of a problem, but if you do not read, or do not understand, my explanations, there is nothing I can do. Anyway:<br></div><div>1. I am 10% sure my fix works for the input data you sent a few days ago<br></div><div>2. The input data you just sent has the same problem: input lattice vectors that are close to hexagonal, but not exactly hexagonal<br> <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="ltr"><div><div><div> Also what is the permanent solution ?</div></div></div></div></blockquote><div> <br>The permanent solution is to disable symmetry with user-supplied lattice vectors.<br></div><div><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="ltr"><div><div><div></div>Here I attached the relevant files.<br><br></div>Thanks in advance.<br><br><br><br><br></div>Regards, <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span>On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <span dir="ltr"><<a href="mailto:manoarphy@niser.ac.in" target="_blank">manoarphy@niser.ac.in</a>></span> wrote:<br><br></span><div class="gmail_extra"><div><span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>can anybody please tell me why this is happening ?</div></div></blockquote><div><br></div></span><div>the code recognizes hexagonal symmetry in your data. In order to symmetrize the charge density, the code needs to reorganize G-vectors in such a way that only entire shells of G-vectors are present on each processor. Since however your lattice vectors are not exactly hexagonal, the algorithm may fail in some unfortunate cases, ending up with half a shell on one processor, half a shell on another one. Unfortunately there is no easy workaround, but ... <br><br></div><span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div> And without reducing (or changing) the lattice parameter then how one can get rid of this error ?</div></div></blockquote><div><br></div></span><div>... if you specify your lattice vectors as<br><br>CELL_PARAMETERS <br> 7.1189946603 12.330460450 0.000000000<br> -7.1189946603 12.330460450 0.000000000<br> 0.0000000 0.0000000 19.000000000<br><br></div><div>(12.330460450=7.1189946603*sqr<wbr>t(3)) instead of</div><br>CELL_PARAMETERS<br> 7.1189946603 12.330463153 0.000000000<br> -7.1189946603 12.330463153 0.000000000<br> 0.0000000 0.0000000 19.000000000<br><br>it works. As a rule, it is a good idea to use "exact" lattice vectors (by specifying ibrav, or the space group) instead of user-supplied lattice vectors whenever symmetry is important.<span class="gmail-m_-8772406414521192183HOEnZb"><font color="#888888"><br><br></font></span></div><span class="gmail-m_-8772406414521192183HOEnZb"><font color="#888888">Paolo<span class="gmail-HOEnZb"><font color="#888888"><br></font></span></font></span></div><span class="gmail-HOEnZb"><font color="#888888"><span class="gmail-m_-8772406414521192183HOEnZb"><font color="#888888"><div class="gmail_extra">-- <br><div class="gmail-m_-8772406414521192183m_3764994040997834085gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br></div></div></div></div></div>
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