[Pw_forum] NaN for atomic coordinates in NEB path (nudged elastic path calculation)

[Paolo Giannozzi]

Some time ago somebody reported something similar, or maybe I got NaN's as
well, don't remember. It turned out that the path had zero length. I added
the attached patch to the development version.

Paolo

On Wed, Oct 18, 2017 at 7:32 PM, Maxim Skripnik <
maxim.skripnik at uni-konstanz.de> wrote:

> Dear QE users and developers,
>
> I'm trying to get a NEB calculation running. However, it fails after the
> SCF for image 2 with the following error:
>
>        Error in routine coset (1):
>        nsym == 0
>
> The problem seems to lie in the initial NEB path. The file neb.path
> contains NaN values for x,y,z coordinates for images 2-6, where images 1
> and 7 are predefined.
>
> I found exactly the same issue here: http://qe-forge.org/pipermail/
> pw_forum/2012-January/097544.html
> The solution there was to update to QE 4.3.2. I'm using QE 6.1. Can
> anybody tell me why the initial path contains NaN values for the atomic
> coordinates?
>
> I've attched the neb.in, neb.log and neb.path files.
>
> Best regards,
> Maxim Skripnik
> Univ. Konstanz
>
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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