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Dear Professor Paulatto</div>
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Sorry for the late reply. I managed to run the d3_asr.x on another cluster and it worked fine. I was also able to check the input file of d3_r2q.x to obtain the frequencies and group velocities. Everything worked fine. </div>
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Thank you <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Monday, June 12, 2023 6:04 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x</font>
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Thanks for the advice. The idea was to run it on one processor with no OPENMPTHREADS since it is a postprocessing calculation.
<br>
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I was able to resolve the d3_q2r.x problem. The solution was to substitute '<' by '-in'. Everything goes well.
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I still have to figure out the 'NaN' in the ASR output file. <br>
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<p><br>
</p>
<p>Hello Elio,</p>
<p>try to run the asr3 code without OMP threads either, it is supported in principle but not very tested. As you get NaN from the beginning, it could be some corner case I did not think of, i.e. all terms are zero (this happens for example in 2x2x2 cell for
crystals of some specific symmetries, like GeTe). If you wish, you can send me the anharmonic matrix files and I can have a look directly.</p>
<p>regards<br>
</p>
<p><br>
</p>
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On the other hand, I am trying to get the phonon dispersion & group velocities by calling the d3_r2q routine. I used the following input:</div>
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<div class="x_elementToProof x_ContentPasted0" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
&r2qinput
<div class="x_ContentPasted0">calculation='freq'</div>
<div class="x_ContentPasted0">prefix='si'</div>
<div class="x_ContentPasted0">outdir='/scratch/90022a/eamouj78/si'</div>
<div class="x_ContentPasted0">file_mat2='mat2R'</div>
<div class="x_ContentPasted0">asr2='simple'</div>
<div class="x_ContentPasted0">nq=5</div>
<div class="x_ContentPasted0">print_velocity=.true.</div>
<div class="x_ContentPasted0">/</div>
<div class="x_ContentPasted0">QPOINTS crystal</div>
<div class="x_ContentPasted0">0.50 0.50 0.50</div>
<div class="x_ContentPasted0">0.00 0.00 0.00 70</div>
<div class="x_ContentPasted0">0.50 0.00 0.5 70</div>
<div class="x_ContentPasted0">0.50 0.25 0.75 70</div>
<div class="x_ContentPasted0">0.00 0.00 0.00 70</div>
<div class="x_ContentPasted0"><br>
</div>
<div class="x_ContentPasted0">The code crashes with a mysterious error:</div>
<div class="x_ContentPasted0"><br>
</div>
<div class="x_ContentPasted0 x_ContentPasted1">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<div class="x_ContentPasted1"> Error in routine start_nanoclock (1):</div>
<div class="x_ContentPasted1"> rigid block clock is already running</div>
<div class="x_ContentPasted1"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
</div>
<div class="x_ContentPasted0 x_ContentPasted1"><br>
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<div class="x_ContentPasted0 x_ContentPasted1">Prof. Pauletto, is there anything wrong with the above input? I could not find any input example on this one</div>
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<div class="x_ContentPasted0 x_ContentPasted1">Regards <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
<a class="x_moz-txt-link-rfc2396E" href="mailto:paolo.giannozzi@uniud.it"><paolo.giannozzi@uniud.it></a><br>
<b>Sent:</b> Friday, June 9, 2023 11:37 AM<br>
<b>To:</b> Elio Physics <a class="x_moz-txt-link-rfc2396E" href="mailto:elio-physics@live.com">
<elio-physics@live.com></a><br>
<b>Cc:</b> Quantum ESPRESSO users Forum <a class="x_moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x</font>
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<div class="x_BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="x_PlainText">Unrelated: you should not run so many OpenMP threads (48), it is very
<br>
inefficient.<br>
<br>
Paolo<br>
<br>
On 6/9/23 13:49, Elio Physics wrote:<br>
> Dear prof. Paulatto,<br>
> <br>
> Thanks for your quick response. This is weird. I am using the correct <br>
> d3_q2r.x executable. I have taken a screen shot of the error (I have <br>
> attached it to this e-mail).<br>
> I am also getting a weird result when I call the d3_asr.x executable. I <br>
> am getting a lot of "NaN" with no values in the output file (also <br>
> attached a screenshot of the output file).<br>
> <br>
> <br>
> Thank you for your help<br>
> <br>
> Regards<br>
> ------------------------------------------------------------------------<br>
> *From:* Lorenzo Paulatto <a class="x_moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr">
<lorenzo.paulatto@cnrs.fr></a><br>
> *Sent:* Friday, June 9, 2023 5:09 AM<br>
> *To:* <a class="x_moz-txt-link-abbreviated" href="mailto:d3q-discuss@lists.sourceforge.net">
d3q-discuss@lists.sourceforge.net</a> <a class="x_moz-txt-link-rfc2396E" href="mailto:d3q-discuss@lists.sourceforge.net">
<d3q-discuss@lists.sourceforge.net></a><br>
> *Subject:* Re: [D3q-discuss] Error executing d3_q2r.x<br>
> <br>
> Hello Elio,<br>
> <br>
> I copy-pasted your input and it works for me.<br>
> <br>
> The error must be elsewhere (are you sure you're not calli d3_r2q.x <br>
> instead?)<br>
> <br>
> kind regards<br>
> <br>
> <br>
> <br>
> On 6/9/23 03:59, Elio Physics wrote:<br>
>> Dear all,<br>
>><br>
>> I am trying to test the d3q code by reproducing the results for <br>
>> Silicon. Everything went fine except when I execute the d3_q2r.x flag <br>
>> which applies to the 2^nd order dynamical matrices. The dynamical <br>
>> matrices for the 8 points in the q grid were produced as "matdyn0", <br>
>> "matdyn1", "matdyn2",....,"matdyn8". My d3_q2r.x input is:<br>
>><br>
>> &input<br>
>> fildyn = 'matdyn'<br>
>> flfrc = 'mat2R'<br>
>> /<br>
>><br>
>> However the code crashes with the error:<br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>> Error in routine q2r (1):<br>
>> error reading input namelist<br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> I cannot figure out what is wrong with the input. I tried to rename <br>
>> the files as "dyn0", "dyn1",.... and set fildyn='dyn', but I still get <br>
>> the same error. Can anyone spot what the error could be?<br>
>><br>
>> Thanks in advance..<br>
>><br>
>> Elie Albert Moujaes<br>
>> Adjunct professor level 4<br>
>> Federal University of Rondonia<br>
>> Brazil<br>
>><br>
>><br>
>> _______________________________________________<br>
>> D3q-discuss mailing list<br>
>> <a class="x_moz-txt-link-abbreviated" href="mailto:D3q-discuss@lists.sourceforge.net">
D3q-discuss@lists.sourceforge.net</a> <<a href="mailto:D3q-discuss@lists.sourceforge.net">mailto:D3q-discuss@lists.sourceforge.net</a>><br>
>> <a href="https://lists.sourceforge.net/lists/listinfo/d3q-discuss" class="x_moz-txt-link-freetext">
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> -- <br>
> 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>
<br>
> <<a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3sRZmlIy6RGKbTwTL7i40%2BuM8aq4ysp3jsJb9Lj9yrc%3D&reserved=0">https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3sRZmlIy6RGKbTwTL7i40%2BuM8aq4ysp3jsJb9Lj9yrc%3D&reserved=0</a>>
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> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<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>
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> _______________________________________________<br>
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-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
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<pre class="x_moz-quote-pre">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="x_moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<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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