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<p>Hello,</p>
<p>what you are getting seems pretty normal to me, but I think it
can be improved. Your calculation converges very badly, partially
because spin-orbit is difficult but also because the starting
magnetization is off by a factor three. Now that you have an idea
of how strong the magnetization is, it will be more efficient to
use its value as a starting point.<br>
</p>
<p>The code is able to complete a single relax step before it is
killed by the scheduler, and because it does not stop cleanly
(setting variable max_seconds) the wavefunctions cannot be used to
restart it. Hence when you restart, it has to redo all the
convergence from scratch.</p>
<p>Also, you used a very lax threshold for the scf calculation,
which may have led to noisy forces, but energy is indeed going
down, so this may not be a problem. You also use an extremely
large cutoff. If you cannot afford more CPU time, it is better to
start with a lower cutoff and a tighter convergence threshold.
Actually, it is better to start without spin-orbit coupling and do
an initial relax. Then do a calculation with spin-orbit and check
how strong are the forces, and eventually relax a bit more.<br>
</p>
<p>Finally, you are using 40 CPUs over three nodes, which seems very
odd to me as 40 is not divisible by three.<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 18/07/2024 09:28, Suraj P wrote:<br>
</div>
<blockquote type="cite"
cite="mid:742284176.3488560.1721287692791.JavaMail.zimbra@iitkgp.ac.in">
<pre class="moz-quote-pre" wrap="">Hello,
Please find the attached script file (Ni111.sh).
I have already attached the input and output files. The links of the same are as follows:
input (Ni(111)):
<a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/1PPb6PvDpJECKrtNUSL8RzI73V7XL1zSW/view?usp=drive_link">https://drive.google.com/file/d/1PPb6PvDpJECKrtNUSL8RzI73V7XL1zSW/view?usp=drive_link</a>
output1:
<a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/1Hb5mqXD5Wr3jpE81Aww7v0h_Uqa96bX4/view?usp=drive_link">https://drive.google.com/file/d/1Hb5mqXD5Wr3jpE81Aww7v0h_Uqa96bX4/view?usp=drive_link</a>
input2:-----> used for restarting
<a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/1VeHWLRoAoP7iVAvEAtCCQZrEit2N4eZZ/view?usp=drive_link">https://drive.google.com/file/d/1VeHWLRoAoP7iVAvEAtCCQZrEit2N4eZZ/view?usp=drive_link</a>
output2afterrestarting:
<a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/12suf8CbOun1JpA_vewfQJgApD05QotpC/view?usp=drive_link">https://drive.google.com/file/d/12suf8CbOun1JpA_vewfQJgApD05QotpC/view?usp=drive_link</a>
The file size is more than 200kB so I have to upload it through link.
Thanking you
Suraj</pre>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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<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>
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