[CP2K-user] output real Force experienced by one atom, with Max-Force set to be zero ( keep constant velocity)

yghua... at gmail.com yghua... at gmail.com
Fri Feb 22 15:24:48 UTC 2019

Dear All: 

I am trying to have a look at the force experienced by an atom along  a 
(none-real) specific path with cp2k. 

To mimic the passing of the atom through peaks of potential energy 
surface,  the velocity of the atom is set to keep constant with: 

   MAX_FORCE 0.0

But the force is also set to be zero in output. 

Is there any other better way to keep the atom move with constant velocity, 
with an output of the real force experienced on the atom?

shall I (but how) change some subroutine and recompile it?

Many thanks for any response!


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