Dear Paolo Giannozzi and Quantum Espresso friends, I thank you 1001 times for your remark that the neb.x code deals with symmetry in a most expected way. Combined with the information about the pw_1.in file and the diff program, I was able to detect my mistake.
Unfortunately I had changed the unit cell vectors a bit by mistake. This led to a lost of the symmetry. I’m sorry for the noise I created, but it was really a puzzle for me. Thank you for your effort and attention. Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected]<mailto:[email protected]> [cid:[email protected]] On 14 Feb 2019, at 10:04, Giovanni Cantele <[email protected]<mailto:[email protected]>> wrote: from PW/src/symm_base.f90 : ! ... these are acceptance criteria ! REAL(DP), PARAMETER :: eps1 = 1.0d-6, eps2 = 1.0d-5 I guess you can change those values and recompile the code to force it to use a certain tolerance Giovanni On 14 Feb 2019, at 09:58, Fabrizio Cossu <[email protected]<mailto:[email protected]>> wrote: On Thu, 14 Feb 2019 at 17:37, Paolo Giannozzi <[email protected]<mailto:[email protected]>> wrote: On Thu, Feb 14, 2019 at 8:34 AM Offermans Willem <[email protected]<mailto:[email protected]>> wrote: So neb.x is able to detect symmetry. Only in my particular case, it is not able to and I wonder why. 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. Paolo 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? Thank you, Fabrizio -- Fabrizio Cossu postdoctoral fellow at APCTP (Asia Pacific Center for Theoretical Physics), Hogil Kim Memorial Building #501 POSTECH, 67 Cheongam-Ro, Nam-Gu, Pohang-si, Gyeongsangbuk-do, 790-784 (37673), Republic of Korea | .----. .----. .----. |---- .----. =========================== ,----| | | | | | | http://www.apctp.org/?JrgId=16 `----^ |----' `----' `----' |----' =========================== | | _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected]<mailto:[email protected]> [email protected]<mailto:[email protected]> Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations> VITO Disclaimer: http://www.vito.be/e-maildisclaimer
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