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<div class="">Dear Paolo Giannozzi and Quantum Espresso friends,</div>
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<div class="">I thank you 1001 times for your remark that the neb.x code deals with symmetry in a most expected way. </div>
<div class="">Combined with the information about the pw_1.in file and the diff program, I was able to detect my mistake.</div>
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<div class="">Unfortunately I had changed the unit cell vectors a bit by mistake. This led to a lost of the symmetry.</div>
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<div class="">I’m sorry for the noise I created, but it was really a puzzle for me.</div>
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<div class="">Thank you for your effort and attention.</div>
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<div class="">On 14 Feb 2019, at 10:04, Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a>> wrote:</div>
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from PW/src/symm_base.f90 :
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!<br class="">
REAL(DP), PARAMETER :: eps1 = 1.0d-6, eps2 = 1.0d-5<br class="">
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<div class="">I guess you can change those values and recompile the code to force it to use a certain tolerance</div>
<div class="">Giovanni</div>
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<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>
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<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="">
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<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="">
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So neb.x is able to detect symmetry. Only in my particular case, it is not able to and I wonder why.
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<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.
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<div class="">Paolo</div>
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<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>
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<div dir="ltr" class=""><b class="">Fabrizio Cossu<br class="">
postdoctoral fellow at APCTP (Asia Pacific Center for Theoretical Physics)</b>,</div>
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<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>
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