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<p><span style="font-family:Consolas,Courier,monospace">Thank you, Paolo, I will try and run it again.
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<p><span style="font-family:Consolas,Courier,monospace">Best regards,</span></p>
<span style="font-family:Consolas,Courier,monospace"></span><span style="font-family:"Times New Roman",Times,serif"></span><span style="font-family:Cambria,Georgia,serif"></span><span style="font-family:"Times New Roman",Times,serif"></span><span style="font-family:Consolas,Courier,monospace"></span>
<p><span style="font-family:"Comic Sans MS",Chalkboard,cursive"><span style="font-family:Consolas,Courier,monospace">Mukhtar</span><span style="font-family:Consolas,Courier,monospace"></span></span><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Tuesday, December 19, 2023 11:53:50 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Cc:</b> Lawan, Mukhtar<br>
<b>Subject:</b> Re: [QE-users] Error while performing Phonon calculations</font>
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<div class="PlainText">External Email<br>
________________________________<br>
<br>
It worked for me with the attached scf data<br>
<br>
P.<br>
--<br>
Paolo Giannozzi, DMIF, Univ. Udine, Italy<br>
*** AVAILABLE POST-DOC POSITION:<br>
*** <a href="https://physicslab.uniud.it/persone/paolo-giannozzi/advert">https://physicslab.uniud.it/persone/paolo-giannozzi/advert</a><br>
<br>
On 12/18/23 16:06, Lawan, Mukhtar wrote:<br>
><br>
> Non si ricevono spesso messaggi di posta elettronica da<br>
> mukhtar.lawan@mpsd.mpg.de. Informazioni sul perché è importante<br>
> <<a href="https://aka.ms/LearnAboutSenderIdentification">https://aka.ms/LearnAboutSenderIdentification</a>><br>
><br>
><br>
> Dear Paolo and other QE Users,<br>
><br>
><br>
> I followed your suggestions with regard to the previous emailand<br>
> attempted to rerun the calculations with more symmetric atomic<br>
> positions, but unfortunately, the error persists. Intriguingly, when I<br>
> calculated the phonons at the gamma point, there was no error encountered.<br>
><br>
> In my pursuit of a solution, I came across a suggestion online<br>
> (<a href=""></a>https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html <<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html</a>>)
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.<br>
><br>
> I am reaching out to inquire if there are any other suggestions or<br>
> potential solutions you might recommend. I would be very grateful for<br>
> any further insights you could provide.<br>
><br>
> Thank you once again for your time and support.<br>
><br>
><br>
> Best regards,<br>
><br>
> Mukhtar<br>
><br>
><br>
> Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,<br>
> Max Planck Institute for Structure and Dynamics of Matter,<br>
> Luruper Chaussee 149, 22761 Hamburg, Germany<br>
><br>
> ------------------------------------------------------------------------<br>
> *From:* Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
> *Sent:* Friday, December 15, 2023 12:54:59 PM<br>
> *To:* Quantum ESPRESSO users Forum; Lawan, Mukhtar<br>
> *Subject:* Re: [QE-users] Error while performing Phonon calculations<br>
> External Email<br>
> ________________________________<br>
><br>
> Not sure what the specific origin of your problem is, but I guess it is<br>
> due to the small breaking of symmetry due to initial atomic positions +<br>
> variable-cell noise + option "nosym" (that should not be used except in<br>
> some special cases). Try to re-run the self-consistency with more<br>
> symmetric atomic positions.<br>
><br>
> Paolo<br>
><br>
> On 12/14/23 12:18, Lawan, Mukhtar wrote:<br>
>><br>
>> Dear Quantum ESPRESSO Community,<br>
>><br>
>> I hope this email finds you well. I am writing to seek assistance<br>
>> regarding an issue I have encountered while performing phonon dispersion<br>
>> calculations for a photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.<br>
>><br>
>> To provide some context, I have successfully executed vc-relax<br>
>> calculations and subsequent phonon calculations on a grid point for Bulk<br>
>> MoS2. However, when attempting to run q2r.x, I encountered the following<br>
>> error:<br>
>><br>
>> "Error in routine init (1):<br>
>> q not allowed"<br>
>><br>
>> Interestingly, when I conducted similar calculations for monolayer MoS2,<br>
>> I successfully obtained the phonon dispersion without any issues.<br>
>><br>
>> Despite attempting to troubleshoot by adjusting grid points, the error<br>
>> persists. For your reference, I have attached the input files I utilized<br>
>> for these calculations.<br>
>><br>
>> I am reaching out to the community in the hope that someone may have<br>
>> insights or suggestions on how to resolve this specific issue. Has<br>
>> anyone else faced a similar challenge with phonon dispersion<br>
>> calculations for bulk systems in QE 7.2? Your guidance and expertise<br>
>> would be invaluable.<br>
>><br>
>><br>
>> Best regards,<br>
>><br>
>><br>
>> Mukhtar Lawan<br>
>><br>
>><br>
>> Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,<br>
>><br>
>> Max Planck Institute for Structure and Dynamics of Matter,<br>
>><br>
>> Luruper Chaussee 149, 22761 Hamburg, Germany<br>
>><br>
>> mukhtar.lawan@mpsd.mpg.de<br>
>><br>
>><br>
>> _______________________________________________<br>
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>> people and expresses its concerns about the devastating<br>
>> effects that the Russian military offensive has on their<br>
>> country and on the free and peaceful scientific, cultural,<br>
>> and economic cooperation amongst peoples<br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://"></a>www.max-centre.eu <<a href="http://www.max-centre.eu">http://www.max-centre.eu</a>>)<br>
>> users mailing list users@lists.quantum-espresso.org<br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a>><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
<br>
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