<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: "Times New Roman", Times, serif, "EmojiFont", "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<meta content="text/html; charset=UTF-8">
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:rgb(0,0,0); font-family:"Times New Roman",Times,serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<p><span style="font-family:Consolas,Courier,monospace">Dear Paolo, </span><br>
<span style="font-family:Consolas,Courier,monospace"></span></p>
<span style="font-family:Consolas,Courier,monospace"></span>
<p><br>
<span style="font-family:Consolas,Courier,monospace"></span></p>
<span style="font-family:Consolas,Courier,monospace"></span>
<p><span style="font-family:Consolas,Courier,monospace">Thank you so much for your reply.</span></p>
<span style="font-family:Consolas,Courier,monospace"></span>
<p><br>
<span style="font-family:Consolas,Courier,monospace"></span></p>
<span style="font-family:Consolas,Courier,monospace"></span>
<p></p>
<span style="font-family:Consolas,Courier,monospace"></span>
<div><span style="font-family:Consolas,Courier,monospace">I will re-run the calculations by employing the highlighted options <span style="font-family:Consolas,Courier,monospace"><span>to see if it resolves the problem.</span></span></span></div>
<div><span style="font-family:Consolas,Courier,monospace"><span style="font-family:Consolas,Courier,monospace"><span><br>
</span></span></span></div>
<p></p>
<span style="font-family:Consolas,Courier,monospace"></span>
<div id="x_Signature"><span style="font-family:Consolas,Courier,monospace"></span>
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<span style="font-family:Consolas,Courier,monospace"></span>
<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>
</p>
</div>
</div>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Friday, December 15, 2023 12:54:59 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum; Lawan, Mukhtar<br>
<b>Subject:</b> Re: [QE-users] Error while performing Phonon calculations</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt">
<div class="PlainText">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>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> 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://www.max-centre.eu">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>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
</div>
</span></font></div>
</body>
</html>