On Thu, 14 Feb 2019 at 17:37, Paolo Giannozzi <[email protected]> wrote:
> On Thu, Feb 14, 2019 at 8:34 AM Offermans Willem <[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 Cossupostdoctoral 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 `----^ |----' `----' `----' |----' =========================== | |
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