<!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>Dear Wenusara,</p>
<p>the 3x3 supercell has a much larger amount of vacuum, this is a
typical source of problems with graphene, as one electron may like
to wonder out in the vacuum. Sticking to 5-10Å of vacuum is
enough and should work fine, i.e. when you multiply celldm(1) by
3, you should also divide celldm(3) by the same amount to keep
vacuum constant. Also, your plane wave cutoff seems a bit low, I
assume you have tested convergence properly.</p>
<p>kind regards<br>
</p>
<div class="moz-cite-prefix">On 23/02/2024 17:48, wenusaras wrote:<br>
</div>
<blockquote type="cite"
cite="mid:9d70bbc298aaeaa4ab9f5340ac3c507f@uom.lk">hi,
<br>
<br>
I am new to QE.
<br>
I start with the simple pw scf code of graphene 1x1 unit cell
(i.e. nat=2) then the DOS and BS was obtained.
<br>
After that pw scf code was changed to 3x3 cell (i.e. nat =18) then
the obtained DOS and BS was not similar to 1x1 (changing the
number of kpoints was not make two BS (or DOS) similar).
<br>
<br>
Herewith I have attached the both pw scf & nscf files.
<br>
<br>
I am curious to know what is the reason for this?
<br>
Is there a way to make this both DOS and BS for both 1x1 and 3x3
to similar?
<br>
<br>
<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>