My Community

Hi, recently I calculated NEB, and tried to analyze the results by using the scripts downloaded from Dr Henkelman's website: http://theory.cm.utexas.edu/vtsttools/scripts/

I used nebef.pl
the output is like this:
0 0.00000000 -271.22179600 0.00000000
1 0.00000000 -271.19307400 0.02872200
2 0.00000000 -271.04762400 0.17417200
3 0.00000000 -270.56514300 0.65665300
4 0.00000000 -270.80316400 0.41863200
This output seems OK.
But when I use nebbarrier.pl, the content of the output file neb.dat is:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.028722 0.000000 1
2 0.000000 0.174172 0.000000 2
3 0.000000 0.656653 0.000000 3
4 0.000000 0.418632 0.000000 4

The second column is supposed to give me the reaction coordinate distance of each image, and the fourth column is supposed to give me the forces.
With the above neb.dat, I can not use nebspline.pl to get the final result spline.dat. The error is:
Illegal division by zero at ~/bin/nebspline.pl line 64.

I manually checked my OUTCAR of each image, there is some distance in the OUTCAR, e.g.
" left and right image 0.350349 0.350349 A"
I could manually finish the analysis task by checking this distance of each OUTCAR, but I would like to take advantage of the script, which I think should be correct, right? So anyone can give a hint? What's possibly wrong? Anyone got similar sitiuations?

<span class='smallblacktext'>[ Edited ]</span>

I wonder if you allowed some degree of freedom, probably you fixed all atoms and no relaxation is actually performed.

Hi, Konglt, thanks for reply. the ions were allowed to relaxed, actually I can get the distances by checking OUTCAR manually.

Then the problem might be related with the scripts, please go to
http://theory.cm.utexas.edu/forum/viewf ... 77f587b31c
to ask for help, or you can check the script yourself and fix the problem.