[QE-developers] Request for Assistance with Non-Convergence Issue in VC Relax Calculation

[Pietro Davide Delugas]

Dear Shashank


The convergence issue may be due to Fe and Ni competing for the "spin acquisition," so hopefully, you can fix the problem by specifying only one starting magnetization, either Fe or Ni or, if there are two solutions, define each of the two alternatives.

Another thing that you may try, if you have a sensible  guess for the final magnetization is to first do a calculation with total_magnetization set, then use the hopefully converged  density for starting a pure SCF calculation.

Hope it helps
kind regards Pietro

P.S. Just for the future; this kind of queries fit maybe better to the users at lists.quantum-espresso.org list


________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Shashank Shekhar <shekhar.ch033 at gmail.com>
Sent: Monday, April 22, 2024 08:07
To: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
Subject: [QE-developers] Request for Assistance with Non-Convergence Issue in VC Relax Calculation

Dear Quantum Espresso Developer,

I hope this email finds you well. I am writing to seek assistance regarding a non-convergence issue that I am encountering in a VC relax calculation using Quantum Espresso.

I have attached the input files and relevant details of the simulation for your reference. Despite multiple attempts and adjustments to the input parameters, the calculation fails to converge satisfactorily.

I would greatly appreciate any insights, suggestions, or guidance you could provide to help resolve this issue. Additionally, if there are any specific troubleshooting steps or alternative approaches that you recommend, please do not hesitate to share them.

Thank you very much for your attention to this matter. Your expertise and support are invaluable to the Quantum Espresso community, and I am confident that your assistance will help address this challenge effectively.

Looking forward to your response.

Best regards,
Shashank Shekhar

__
Shashank Shekhar
Research Scholar
Catalytic Reaction Engineering
Department of Chemical  Engineering
Indian Institute of Technology Delhi
Hauz Khas, New Delhi-110016, India.
Mobile No.: +91 7903460326
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