[QE-users] NEB calculation no symmetry found

[Fabrizio Cossu]

On Thu, 14 Feb 2019 at 17:37, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> On Thu, Feb 14, 2019 at 8:34 AM Offermans Willem <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 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

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