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neb.dat

Posted: Mon Mar 26, 2012 12:20 pm
by Leny
Hello, When I run NEB calculation I get neb.dat file as output file, does any one knows what are these datas?

neb.dat

Posted: Mon Mar 26, 2012 4:58 pm
by graeme
The neb.dat file is generated by the rebbarrier.pl script, as found here: http://theory.cm.utexas.edu/vtsttools/

The data is a list of energy, forces, and positions for the images along a NEB calculation. Specifically, the columns are:

1) image number
2) cumulative distance along the path
3) energy
4) force, projected along the path
5) directory number

<span class='smallblacktext'>[ Edited Mon Mar 26 2012, 05:01PM ]</span>

neb.dat

Posted: Tue Mar 27, 2012 1:42 am
by Leny
Thanks graeme, this was really helped me.

cheers,