<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">from PW/src/symm_base.f90 :<div class=""><br class=""><div class=""> ! ... these are acceptance criteria<br class=""> !<br class=""> REAL(DP), PARAMETER :: eps1 = 1.0d-6, eps2 = 1.0d-5<br class=""><br class=""><div><br class=""></div><div>I guess you can change those values and recompile the code to force it to use a certain tolerance</div><div>Giovanni</div><div><br class=""></div><div><br class=""><blockquote type="cite" class=""><div class="">On 14 Feb 2019, at 09:58, Fabrizio Cossu <<a href="mailto:fabrizio.cossu@apctp.org" class="">fabrizio.cossu@apctp.org</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 14 Feb 2019 at 17:37, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:<br class=""></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" class=""><div dir="ltr" class="">On Thu, Feb 14, 2019 at 8:34 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be" target="_blank" class="">willem.offermans@vito.be</a>> wrote:<br class=""></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 class=""><br class=""></div></blockquote><div class=""><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">So
neb.x is able to detect symmetry. Only in my particular case, it is not able to and I wonder why.
</blockquote><div class=""><br class=""></div><div class="">the reason has been explained no less than 1001 times: if the code does not find a symmetry, it's not there, according to the criteria implemented in the code. <br class=""></div><div class=""><br class=""></div><div class="">Paolo</div><div class=""><br class=""></div></div></div></div></blockquote><div class="">A DFT code should recognise symmetry operations within a certain tolerance given the coordinates of the atoms. A quick search ("symmetry", "tolerance") in the pw.x input options does not return any result for a tunable parameter. What is the default value for the tolerance, and what should I do if I had to define a certain tolerance?</div><div class="">Thank you,</div><div class="">Fabrizio</div><div class=""><br class=""></div></div>-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><b class="">Fabrizio Cossu<br class="">postdoctoral fellow at APCTP (Asia Pacific Center for Theoretical Physics)</b>,</div><div dir="ltr" class=""><font face="comic sans ms, sans-serif" class="">Hogil Kim Memorial Building #501 <br class="">POSTECH, 67 Cheongam-Ro, Nam-Gu, <br class="">Pohang-si, Gyeongsangbuk-do,<br class="">790-784 (37673), Republic of Korea<br class=""></font></div><div dir="ltr" class=""><pre class=""> |<br class=""> .----. .----. .----. |---- .----. ===========================<br class=""> ,----| | | | | | | <a href="http://www.apctp.org/?JrgId=16" style="font-family:"comic sans ms",sans-serif;white-space:normal;color:rgb(17,85,204)" target="_blank" class="">http://www.apctp.org/?JrgId=16</a><br class=""> `----^ |----' `----' `----' |----' ===========================<br class=""> | |</pre></div><div dir="ltr" class=""><font face="comic sans ms, sans-serif" class=""><span class=""><span class=""></span></span></font></div></div></div></div></div></div></div></div></div></div></div>
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<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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