[QE-users] Error while performing Phonon calculations

[Lawan, Mukhtar]

Thank you, Paolo, I will try and run it again.


Best regards,

Mukhtar

________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Tuesday, December 19, 2023 11:53:50 AM
To: Quantum ESPRESSO users Forum
Cc: Lawan, Mukhtar
Subject: Re: [QE-users] Error while performing Phonon calculations

External Email
________________________________

It worked for me with the attached scf data

P.
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
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On 12/18/23 16:06, Lawan, Mukhtar wrote:
>
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> mukhtar.lawan at mpsd.mpg.de. Informazioni sul perché è importante
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>
>
> Dear Paolo and other QE Users,
>
>
> I followed your suggestions with regard to the previous emailand
> 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 <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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