[QE-users] Error while performing Phonon calculations

[Paolo Giannozzi]

Not sure what the specific origin of your problem is, but I guess it is 
due to the small breaking of symmetry due to initial atomic positions + 
variable-cell noise + option "nosym" (that should not be used except in 
some special cases). Try to re-run the self-consistency with more 
symmetric atomic positions.

Paolo

On 12/14/23 12:18, Lawan, Mukhtar wrote:
> 	
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216