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All zero forces in the neb.dat file
Posted: Fri Nov 20, 2020 5:16 pm
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!
Re: All zero forces in the neb.dat file
Posted: Fri Nov 20, 2020 5:56 pm
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.
Re: All zero forces in the neb.dat file
Posted: Mon Nov 23, 2020 1:14 pm
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!
Re: All zero forces in the neb.dat file
Posted: Mon Nov 23, 2020 2:33 pm
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.
Re: All zero forces in the neb.dat file
Posted: Wed Nov 25, 2020 4:43 pm
by vasp0405
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
Posted: Wed Nov 25, 2020 6:24 pm
by graeme
That is very likely correct.