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]> 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 > <http://www.apctp.org/?JrgId=16> > `----^ |----' `----' `----' |----' =========================== > | | > _______________________________________________ > users mailing list > [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] [email protected] Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele
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