<!DOCTYPE html>
<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body style="padding-bottom: 1px;">
<p>Hello Prasad,</p>
<p>it is the scf calculation that is not convergence, the fact that
you are doing a "relax" is not relevant in this case. Because you
are using DFT+U, this is unfortunately often the case. The usual
reccomendations apply:
<a class="moz-txt-link-freetext" href="https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION000600200000000000000">https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION000600200000000000000</a></p>
<p>Also, you may try to set a reasonable number for electron_maxstep
(i.e. 50) and set scf_must_converge to false, it is possible that
once the structure is partially relaxed convergence becomes
easier.</p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 3/20/24 04:32, PRASAD SANKALPA
WANNINAYAKA wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAM8UYSgCTGEf55071xG4EOz_MHWy5og1MJ5_kfPSJez2GYrT-A@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div class="gmail_default"
style="font-family:"trebuchet ms",sans-serif">
<div class="gmail_default">Dear users,</div>
<div class="gmail_default">I am studying the properties of
Ilmenite using Quantum Espresso 7.2. I have performed a
relax calculation for the ilmenite structure but after 400
iterations convergence is not achieved. I have restarted
those calculations again but have not achieved convergence. </div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">I have attached the input file with
this mail. Would you be able to advise on the recommended
approach to solve this problem?</div>
<div class="gmail_default">output files: <a
href="https://drive.google.com/drive/folders/1zyTNVXheas--C0sO7Mcnq-WnAPnH7O9j?usp=sharing"
moz-do-not-send="true" class="moz-txt-link-freetext">https://drive.google.com/drive/folders/1zyTNVXheas--C0sO7Mcnq-WnAPnH7O9j?usp=sharing</a></div>
<div class="gmail_default"><br>
</div>
</div>
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr"><span
style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif;font-size:16px">Kind
regards,</span><br
style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif;font-size:16px">
<br
style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif;font-size:16px">
<span
style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif;font-size:16px">Prasad</span></div>
</div>
</div>
</div>
<br>
<hr>
<p><font color="#808080">The information of this email is
confidential. If you have received it by error, please inform
us by email and
then delete the message. It is illegal to disclose the
contents of this message
to anyone. The integrity or security of this email cannot be
guaranteed over
the Internet. Therefore, the
sender/university will not be responsible for any damage
caused by this email.</font></p>
<p><font size="1" face="Times New Roman" color="#808080"><a
href="https://cmb.ac.lk/email-policy/sinhala#disclaimer"
target="_blank" moz-do-not-send="true">SINHALA</a> | <a
href="https://cmb.ac.lk/email-policy/tamil#disclaimer"
target="_blank" moz-do-not-send="true">TAMIL</a></font></p>
<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>