[QE-users] Error while performing Phonon calculations

[Lawan, Mukhtar]

Dear Paolo,


Thank you so much for your reply.


I will re-run the calculations by employing the highlighted options to see if it resolves the problem.


Best regards,

Mukhtar

________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Friday, December 15, 2023 12:54:59 PM
To: Quantum ESPRESSO users Forum; Lawan, Mukhtar
Subject: Re: [QE-users] Error while performing Phonon calculations

External Email
________________________________

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
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