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 ------------------------------ Message: 3 Date: Wed, 20 Jul 2022 10:40:09 +0300 From: "Lucian D. Filip" <[email protected]> To: [email protected] Subject: Re: [QE-users] relax : convergence NOT achieved after 80 iterations: stopping Message-ID: <[email protected]> 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: [email protected] Website: https://lucianfilip.wordpress.com/ -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220720/546df053/attachment-0001.html> ------------------------------ Subject: Digest Footer _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 180, Issue 16 **************************************
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