Issue with bands.x: Error when using constrained magnetization

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DHILSHADA V.N.

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Apr 24, 2025, 4:07:21 AMApr 24
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Dear Quantum ESPRESSO Team,

I hope this message finds you well.

I am currently working on band structure calculations using Quantum ESPRESSO, and I encountered an error while running the bands.x post-processing step. The error message is as follows:

Error in routine bands (1):
     The bands code with constrained magnetization has not been tested.

In my calculation, I had applied constrained magnetization during the self-consistent field (SCF) step. It appears that this setup might be incompatible with the bands.x utility.

Could you please let me know if there is any known workaround or alternative approach for analyzing the band structure of systems with constrained magnetization? I would appreciate any guidance you can provide.

Thank you for your time and for developing such a powerful tool for materials simulation.

Best regards,
Dhilshada. V. N

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