Strange problem with nebef.pl/nebspline.pl

Vasp transition state theory tools

Moderator: moderators

Post Reply
alex.pozdev
Posts: 6
Joined: Tue Apr 17, 2018 7:22 pm

Strange problem with nebef.pl/nebspline.pl

Post by alex.pozdev » Tue Oct 01, 2019 3:32 pm

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
Attachments
neb.tar.gz
(6.28 MiB) Downloaded 7 times

graeme
Site Admin
Posts: 1859
Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
Contact:

Re: Strange problem with nebef.pl/nebspline.pl

Post by graeme » Tue Oct 01, 2019 11:00 pm

Can you attach a copy of the completed run?

alex.pozdev
Posts: 6
Joined: Tue Apr 17, 2018 7:22 pm

Re: Strange problem with nebef.pl/nebspline.pl

Post by alex.pozdev » Wed Oct 02, 2019 4:05 am

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

graeme
Site Admin
Posts: 1859
Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
Contact:

Re: Strange problem with nebef.pl/nebspline.pl

Post by graeme » Wed Oct 02, 2019 12:41 pm

The current run would be fine.

alex.pozdev
Posts: 6
Joined: Tue Apr 17, 2018 7:22 pm

Re: Strange problem with nebef.pl/nebspline.pl

Post by alex.pozdev » Wed Oct 02, 2019 2:10 pm

Here it is.
Attachments
neb.tar.gz
(20.89 MiB) Downloaded 10 times

graeme
Site Admin
Posts: 1859
Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
Contact:

Re: Strange problem with nebef.pl/nebspline.pl

Post by graeme » Wed Oct 02, 2019 2:52 pm

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

alex.pozdev
Posts: 6
Joined: Tue Apr 17, 2018 7:22 pm

Re: Strange problem with nebef.pl/nebspline.pl

Post by alex.pozdev » Wed Oct 02, 2019 4:50 pm

Dear graeme,

Thank you so much for your time and your answer.

Post Reply