<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body style="padding-bottom: 1px;">
<br>
<blockquote type="cite"
cite="mid:PH0PR20MB365397946BA0FE64C8396B94EA51A@PH0PR20MB3653.namprd20.prod.outlook.com">
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Thanks for the advice. The idea was to run it on one processor
with no OPENMPTHREADS since it is a postprocessing calculation.
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I was able to resolve the d3_q2r.x problem. The solution was to
substitute '<' by '-in'. Everything goes well.
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I still have to figure out the 'NaN' in the ASR output file. <br>
</div>
</blockquote>
<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>
<blockquote type="cite"
cite="mid:PH0PR20MB365397946BA0FE64C8396B94EA51A@PH0PR20MB3653.namprd20.prod.outlook.com">
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
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>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
&r2qinput
<div class="ContentPasted0">calculation='freq'</div>
<div class="ContentPasted0">prefix='si'</div>
<div class="ContentPasted0">outdir='/scratch/90022a/eamouj78/si'</div>
<div class="ContentPasted0">file_mat2='mat2R'</div>
<div class="ContentPasted0">asr2='simple'</div>
<div class="ContentPasted0">nq=5</div>
<div class="ContentPasted0">print_velocity=.true.</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">QPOINTS crystal</div>
<div class="ContentPasted0">0.50 0.50 0.50</div>
<div class="ContentPasted0">0.00 0.00 0.00 70</div>
<div class="ContentPasted0">0.50 0.00 0.5 70</div>
<div class="ContentPasted0">0.50 0.25 0.75 70</div>
<div class="ContentPasted0">0.00 0.00 0.00 70</div>
<div class="ContentPasted0"><br>
</div>
<div class="ContentPasted0">The code crashes with a mysterious
error:</div>
<div class="ContentPasted0"><br>
</div>
<div class="ContentPasted0 ContentPasted1">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<div class="ContentPasted1"> Error in routine
start_nanoclock (1):</div>
<div class="ContentPasted1"> rigid block clock is already
running</div>
<div class="ContentPasted1"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
</div>
<div class="ContentPasted0 ContentPasted1"><br>
</div>
<div class="ContentPasted0 ContentPasted1">Prof. Pauletto, is
there anything wrong with the above input? I could not find
any input example on this one</div>
<div class="ContentPasted0 ContentPasted1"><br>
</div>
<div class="ContentPasted0 ContentPasted1">Regards <br>
</div>
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Paolo
Giannozzi <a class="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="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="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>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span
style="font-size:11pt;">
<div class="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="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="moz-txt-link-abbreviated" href="mailto:d3q-discuss@lists.sourceforge.net">d3q-discuss@lists.sourceforge.net</a>
<a class="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="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"
moz-do-not-send="true">mailto:D3q-discuss@lists.sourceforge.net</a>><br>
>> <a
href="https://lists.sourceforge.net/lists/listinfo/d3q-discuss"
moz-do-not-send="true" class="moz-txt-link-freetext">https://lists.sourceforge.net/lists/listinfo/d3q-discuss</a>
<<a
href="https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Fd3q-discuss&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=XDWx6auOZRyTtvb4fgxWxOar%2F5AtqAEcRywaHEgmfkU%3D&reserved=0"
moz-do-not-send="true">https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Fd3q-discuss&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=XDWx6auOZRyTtvb4fgxWxOar%2F5AtqAEcRywaHEgmfkU%3D&reserved=0</a>><br>
> -- <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/"
moz-do-not-send="true" class="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"
moz-do-not-send="true">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>>
- <a href="https://anharmonic.github.io/"
moz-do-not-send="true" class="moz-txt-link-freetext">https://anharmonic.github.io/</a>
<<a
href="https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fanharmonic.github.io%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=7VdUZ6eH%2FgazeUMguViLKLBEF%2BmrBq1AB5L40lpRwtU%3D&reserved=0"
moz-do-not-send="true">https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fanharmonic.github.io%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=7VdUZ6eH%2FgazeUMguViLKLBEF%2BmrBq1AB5L40lpRwtU%3D&reserved=0</a>><br>
> 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>
> 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" moz-do-not-send="true">www.max-centre.eu</a>)<br>
> users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
moz-do-not-send="true" class="moz-txt-link-freetext">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>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="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="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="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="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>
</body>
<lt-container></lt-container>
</html>