[QE-users] NEB calculation no symmetry found

[Giovanni Cantele]

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 <fabrizio.cossu at apctp.org> wrote:
> 
> 
> 
> On Thu, 14 Feb 2019 at 17:37, Paolo Giannozzi <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> wrote:
> On Thu, Feb 14, 2019 at 8:34 AM Offermans Willem <willem.offermans at vito.be <mailto:willem.offermans at vito.be>> 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
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-- 

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: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
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