All zero forces in the neb.dat file

Vasp transition state theory tools

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vasp0405
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Joined: Fri Nov 20, 2020 5:12 pm

All zero forces in the neb.dat file

Post by vasp0405 »

After running the nebbarrier.pl script, the output neb.dat file shows all zero forces at the fourth column.
How can I solve this problem? Thanks a lot!
graeme
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Re: All zero forces in the neb.dat file

Post by graeme »

My guess is that you do not have our VTSTcode linked into your vasp binary. You can grep for VTST in the OUTCAR to check.
vasp0405
Posts: 2
Joined: Fri Nov 20, 2020 5:12 pm

Re: All zero forces in the neb.dat file

Post by vasp0405 »

Yes, you are right. I simply use the normal vasp binary. Then how can I extract this force info from the normal NEB vasp OUTCAR? Thanks a lot!
graeme
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Re: All zero forces in the neb.dat file

Post by graeme »

Well, you would need to extract the forces and take a dot product with the tangent between images. I don't think that we have a script for doing this, but it wouldn't be too hard.
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