<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<div class="moz-cite-prefix">Dear Andrea,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">I have solved this issue now. It was a
wrong naming of my dynamical matrix files. Changing the name from
UIr.dyn0 to UIr.dyn.<b>g1</b>.0 ... in the dynamical_matrices
folder worked!</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best regards,</div>
<div class="moz-cite-prefix">Malte<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Am 06.02.21 um 21:01 schrieb Malte
Sachs:<br>
</div>
<blockquote type="cite"
cite="mid:ef90d68b-2195-8e51-9bdd-e5b6d05e4894@chemie.uni-marburg.de">Dear
Andrea,
<br>
<br>
thank you for your response. This is exactly the point I don't
understand. I have included the two keywords in my input file as
posted below. However, I getting this error. Is the format of the
dynamical matrix of thermo_pw different than that of QE?
<br>
<br>
Best regards,
<br>
Malte
<br>
<br>
Am 06.02.21 um 15:19 schrieb Andrea Dal Corso:
<br>
<blockquote type="cite">You have to use after_disp=.true. and
<br>
fildyn='name of the dynamical matrix file'
<br>
in the thermo_control input.
<br>
<br>
Andrea
<br>
<br>
Quoting Malte Sachs <a class="moz-txt-link-rfc2396E" href="mailto:malte.sachs@chemie.uni-marburg.de"><malte.sachs@chemie.uni-marburg.de></a>:
<br>
<br>
<blockquote type="cite">Dear all,
<br>
<br>
I have performed phonon calculations with QE 6.3 and I already
got the dynamical matrices and force constants. Yesterday, I
wanted to use thermo_pw to calculate the Debye-Waller factors
of my compound using the following thermo_control file:
<br>
<br>
&INPUT_THERMO
<br>
what='scf_disp'
<br>
with_eigen=.TRUE.
<br>
after_disp = .true.
<br>
fildyn = 'UIr.dyn'
<br>
zasr = 'crystal'
<br>
nq1_d=128,
<br>
nq2_d=128,
<br>
nq3_d=128,
<br>
/
<br>
<br>
Starting thermo_pw I am getting the following error:
<br>
<br>
Error in routine q2r_sub (1):
<br>
No grid information on file
<br>
<br>
I have used an 2x2x2 q-points grid for my phonon calculation.
However, I already have deleted my outdir-directory. How can I
give thermo_pw the required information on the grid to
continue the calculation? Or in other words: does the code
need more files that are not present any more?
<br>
<br>
Thank you very much and best regards,
<br>
<br>
Malte Sachs
<br>
<br>
-- <br>
Malte Sachs
<br>
Anorganische Chemie, Fluorchemie
<br>
Philipps-Universität Marburg
<br>
Hans-Meerwein-Straße 4
<br>
35032 Marburg (Paketpost: 35043 Marburg)
<br>
Tel.: +49 (0)6421 28 - 25 68 0
<br>
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a>
<br>
</blockquote>
<br>
<br>
<br>
_______________________________________________
<br>
Thermo_pw-forum mailing list
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Thermo_pw-forum@lists.quantum-espresso.org">Thermo_pw-forum@lists.quantum-espresso.org</a>
<br>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/thermo_pw-forum">https://lists.quantum-espresso.org/mailman/listinfo/thermo_pw-forum</a>
<br>
</blockquote>
<br>
<br>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Thermo_pw-forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Thermo_pw-forum@lists.quantum-espresso.org">Thermo_pw-forum@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/thermo_pw-forum">https://lists.quantum-espresso.org/mailman/listinfo/thermo_pw-forum</a>
</pre>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a></pre>
</body>
</html>