[QE-developers] Different magnetisation values from version 7.3.1 when compared with 6.7

[Pietro Davide Delugas]

Hello
Could you also send the outputs ?
Kind regards
Pietro
________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Jaime Oliveira da Silva <jaime.silva at fis.uc.pt>
Sent: Tuesday, June 24, 2025 14:23
To: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
Subject: [QE-developers] Different magnetisation values from version 7.3.1 when compared with 6.7

Hi everyone,

I want to report a regression bug when doing the calculation of Nickel slab. In qe version 6.7 the values for the slab magnetisation is different than the version 7.3.1. However, the convergence is faster in the more recent version when compared with version 6.7. Is this a bug or there is something new in version 7.3.1?

I attached the input file of the calculation.

Cheers,
Jaime Silva
Junior Researcher

Universidade de Coimbra • Faculdade de Ciências e Tecnologia • Departamento de Física • CFisUC
University of Coimbra • Faculty of Sciences and Technology • Department of Physics • CFisUC








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