nebspline.pl problem

hunterdai · Post by **hunterdai** » Tue Nov 07, 2006 8:49 pm

When I run nebresults.pl for my neb results, I got the following message.
I think it is an error message at line 3. Could you please tell me what's wrong with it and how can I fix this problem?

Thanks

Unziping the OUTCARs ... done
Do nebbarrier.pl ; nebspline.pl
Illegal division by zero at /home/bin/vtstscripts/nebspline.pl line 64.
Do nebef.pl
Do nebmovie.pl
Do nebconverge.pl
Zipping the OUTCARs again ... done

hunterdai · Post by **hunterdai** » Tue Nov 07, 2006 8:52 pm

Also, the exts.dat, spline.dat are zero. And the mep.eps file did not creat.
Are these problems related to that error message?

Thanks

Post by **graeme** » Wed Nov 08, 2006 5:28 am

Make sure you have an OUTCAR file in your endpoint directories, 00 and NN (where NN is the last, frozen image). These outcar files will not be generated from the NEB run, instead, use the ones from the minimization runs used to generate those images.

If this does not solve the problem, post a link to the run so we can see what is going wrong.

Post by **graeme** » Wed Nov 08, 2006 8:01 pm

Note: This problem was resolved when the scripts were placed in a directory which was in the path, and (unzipped) OUTCAR files are placed in the endpoint directories.