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Dear prof. Paulatto,</div>
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Thanks for your quick response. This is weird. I am using the correct d3_q2r.x executable. I have taken a screen shot of the error (I have attached it to this e-mail).</div>
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I am also getting a weird result when I call the d3_asr.x executable. I am getting a lot of "NaN" with no values in the output file (also attached a screenshot of the output file).</div>
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Thank you for your help</div>
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Regards <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Friday, June 9, 2023 5:09 AM<br>
<b>To:</b> d3q-discuss@lists.sourceforge.net <d3q-discuss@lists.sourceforge.net><br>
<b>Subject:</b> Re: [D3q-discuss] Error executing d3_q2r.x</font>
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<p>Hello Elio,</p>
<p>I copy-pasted your input and it works for me.</p>
<p>The error must be elsewhere (are you sure you're not calli d3_r2q.x instead?)<br>
</p>
<p>kind regards</p>
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</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 6/9/23 03:59, Elio Physics wrote:<br>
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Dear all,</div>
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<br>
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<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am trying to test the d3q code by reproducing the results for Silicon. Everything went fine except when I execute the d3_q2r.x flag which applies to the 2<span><sup>nd</sup> order dynamical matrices. The dynamical matrices for the 8 points in the q grid
were produced as "matdyn0", "matdyn1", "matdyn2",....,"matdyn8". My d3_q2r.x input is:</span></div>
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<span class="x_ContentPasted0">&input
<div class="x_ContentPasted0">fildyn = 'matdyn'</div>
<div class="x_ContentPasted0">flfrc = 'mat2R'</div>
<div class="x_ContentPasted0"> /</div>
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</span></div>
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<span class="x_ContentPasted0">However the code crashes with the error:</span></div>
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<span class="x_ContentPasted0"><br>
</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1">
<div class="x_ContentPasted1 x_elementToProof"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div class="x_ContentPasted1"> Error in routine q2r (1):</div>
<div class="x_ContentPasted1"> error reading input namelist</div>
<div class="x_ContentPasted1"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<br>
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<span class="x_ContentPasted0 x_ContentPasted1">I cannot figure out what is wrong with the input. I tried to rename the files as "dyn0", "dyn1",.... and set fildyn='dyn', but I still get the same error. Can anyone spot what the error could be?</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1"><br>
</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1">Thanks in advance..<br>
</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1"><br>
</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1">Elie Albert Moujaes</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1">Adjunct professor level 4</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1">Federal University of Rondonia</span></div>
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<span class="x_ContentPasted0 x_ContentPasted1">Brazil <br>
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<pre class="x_moz-quote-pre">_______________________________________________
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</pre>
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<div class="x_moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" class="x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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