[QE-users] Error while performing Phonon calculations

[Lawan, Mukhtar]

Dear Paolo and other QE Users,


I followed your suggestions with regard to the previous email and attempted to rerun the calculations with more symmetric atomic positions, but unfortunately, the error persists. Intriguingly, when I calculated the phonons at the gamma point, there was no error encountered.

In my pursuit of a solution, I came across a suggestion online (https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html) to modify the file PW/src/wsweight.f90. Specifically, I tried changing the value of the parameter nx from 2 to 3, and also experimented with increasing eps to 1.d-5. Despite these attempts, the error persists.

I am reaching out to inquire if there are any other suggestions or potential solutions you might recommend. I would be very grateful for any further insights you could provide.

Thank you once again for your time and support.



Best regards,

Mukhtar


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


________________________________
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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