[ase-users] Dimer convergence

[Michael Joseph Waters]

Hi Zainab,

I'm blocked from downloading .py files due to Microsoft's arrogance. Can you paste the code into the reply email?

Best,
-Mike
________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Alaithan, Zainab via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Sunday, January 19, 2020 1:41 PM
To: Ase-users <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] Dimer convergence

Dear ASE-users,

My dimer calculations hasn't converged after 130 steps and the forces are fluctuating. I read in the article that 20 steps were the average number of steps required for convergence. but how about the behaviour of the forces and the curvature should I pay attention to them or just wait and see after 200 steps?  I started from a converged NEB calculation, and I was expecting that it will converge fairly quickly.

Best Regards,

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