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!
All zero forces in the neb.dat file
Moderator: moderators
Re: All zero forces in the neb.dat file
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.
Re: All zero forces in the neb.dat file
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!
Re: All zero forces in the neb.dat file
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.
Re: All zero forces in the neb.dat file
Is it the same value as the line: "tangential force:" of the last iteration in the normal version VASP OUTCAR?
Re: All zero forces in the neb.dat file
That is very likely correct.