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
Strange problem with nebef.pl/nebspline.pl
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Strange problem with nebef.pl/nebspline.pl
- Attachments
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- neb.tar.gz
- (6.28 MiB) Downloaded 884 times
Re: Strange problem with nebef.pl/nebspline.pl
Can you attach a copy of the completed run?
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Re: Strange problem with nebef.pl/nebspline.pl
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
Thank you
Re: Strange problem with nebef.pl/nebspline.pl
The current run would be fine.
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- Joined: Tue Apr 17, 2018 7:22 pm
Re: Strange problem with nebef.pl/nebspline.pl
Here it is.
- Attachments
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- neb.tar.gz
- (20.89 MiB) Downloaded 1843 times
Re: Strange problem with nebef.pl/nebspline.pl
You don't have our VTSTcode linked into your vasp binary.
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- Posts: 6
- Joined: Tue Apr 17, 2018 7:22 pm
Re: Strange problem with nebef.pl/nebspline.pl
Dear graeme,
Thank you so much for your time and your answer.
Thank you so much for your time and your answer.