UT theoretical chemistry code forum

Hello everyone,

I am running CI-NEB calculations on formation of methanol from CH3O and H on a surface of supported Cu. Normally I check now and then the run with the nebef.pl script to see the forces and the energies of the images. This time however nebef.pl produces a really weirs output, where all the forces are zero:
0 0.000000 -413.254300 0.000000
1 0.000000 -413.383900 -0.129600
2 0.000000 -413.101200 0.153100
3 0.000000 -411.066600 2.187700
4 0.000000 -411.305400 1.948900
5 0.000000 -411.364100 1.890200

Running nebspline.pl script also produces an error:
Illegal division by zero at .../vtstscripts-935/nebspline.pl line 70

I have checked the forum for this error, and although it has been encountered before, neither of the possible solutions worked for me.

Now I am not sure whether it is a problem with the scripts (doubtfully) or there is something wrong with my calculations (more likely), so I am attaching my files as well.

Really looking for any help,

Thank you,

Alex

Can you attach a copy of the completed run?

I do not have a completed run yet. At the moment I have a run with around 100 steps. Would that be ok or better wait till it ends?

Thank you

The current run would be fine.

Here it is.

You don't have our VTSTcode linked into your vasp binary.

Dear graeme,

Thank you so much for your time and your answer.