[QE-users] Error while performing Phonon calculations

[Lawan, Mukhtar]

Dear Quantum ESPRESSO Community,

I hope this email finds you well. I am writing to seek assistance regarding an issue I have encountered while performing phonon dispersion calculations for a photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.

To provide some context, I have successfully executed vc-relax calculations and subsequent phonon calculations on a grid point for Bulk MoS2. However, when attempting to run q2r.x, I encountered the following error:

"Error in routine init (1):
q not allowed"

Interestingly, when I conducted similar calculations for monolayer MoS2, I successfully obtained the phonon dispersion without any issues.

Despite attempting to troubleshoot by adjusting grid points, the error persists. For your reference, I have attached the input files I utilized for these calculations.

I am reaching out to the community in the hope that someone may have insights or suggestions on how to resolve this specific issue. Has anyone else faced a similar challenge with phonon dispersion calculations for bulk systems in QE 7.2? Your guidance and expertise would be invaluable.



Best regards,


Mukhtar Lawan


Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,

Max Planck Institute for Structure and Dynamics of Matter,

Luruper Chaussee 149, 22761 Hamburg, Germany

mukhtar.lawan at mpsd.mpg.de
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