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 < [email protected]> 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 > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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
neb.diffs
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