[ase-users] NEB not exiting while maximal force is less than fmax

[Boubacar Traore]

Dear ase users,

As I'm currently working on ASE neb with siesta, I'm observing something that I can't figure out.
In my neb.py, I'm using an fmax = 0.04
that is : 
--------------------------------

qn = MDMin(neb, trajectory='neb.traj', logfile='neb.log')

qn.run(fmax =0.04) 

--------------------------------

When I check the evolution of the calculation using :
ase-gui -t -g e,fmax neb.traj  > result.txt

I get an fmax less than 0.04 in result.txt, which mean the calculation should exit, but this is not the case.


On the other hand, in the neb.log file, fmax is completely different and give something around 0.06 and the calculation almost gets stuck around this 0.06 without exiting.

The total energy in both cases are the same.I checked the output file of the transition point and its fmax is less than 0.04 as in result.txt but the calculation is still running.

I don't understand why the calculation is still on while fmax is less than 0.04 in result.txt and output file (also siesta .FA file) while in the neb.log file, the force is still at ~ 0.06.

I see the same thing in both MDMin and FIRE optimizers!

Could anyone enlighten me about this? Is there something else other than fmax as an exit criteria?


Best regards,
Boubacar


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