[QE-users] relax : convergence NOT achieved after 80 iterations: stopping (Lucian D. Filip)

[Tiana, Davide]

That (using scf_must_converge=.false. is a very vary bad advice. If the system is not converging after 80 iterations most likely there's something wrong. This could be the pseudo, the geometry, or any thing.
You should check the convergence rate between each step and see if it fluctuate and of how much. Then, maybe it is almost converged so you simply need to extend the number of cycles from 80 to 100 or 150.
Last but not least, you can know if it's not converging because your threshold is too tight, or it's not converging at all. If the latter you need to find why. By using scf_must_converge=.false. you'll simply risk to end in a wrong state.

All the best
Davide
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Message: 3
Date: Wed, 20 Jul 2022 10:40:09 +0300
From: "Lucian D. Filip" <lucian.filip at infim.ro>
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] relax : convergence NOT achieved after 80
        iterations: stopping
Message-ID: <85bedcbc-8cde-3bad-ba05-2e38d6e80063 at infim.ro>
Content-Type: text/plain; charset="utf-8"; Format="flowed"

here is the problem! you told QE to only do 80 iterations in a scf step.
After the 80 iterations there was no convergence and the calculation
stopped. If you want it to continue to the next step and let QE move the
atoms even if the first scf iteration did not converge you should use
the following flag together with the electron_maxstep:

scf_must_converge = .false.

--
*Dr. Lucian Dragos Filip*
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.filip at infim.ro
Website: https://lucianfilip.wordpress.com/
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