Problem in interpolation with script

Vasp transition state theory tools

Moderator: moderators

Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am

Re: Problem in interpolation with script

Post by graeme »

The tangent is a unit vector along the path - it has nothing to do with the force. However, the force on each atom is less than 0.01 eV/Ang:
FORCES: max atom, RMS 0.007795 0.003173
and so this image is converged. To check the entire band, you can use the script, which will grep for the force on each image and then you can see if they are all below 0.01 eV/Ang; at this point the calculation will converge.
Post Reply