<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><tt>well yes this is the way you specify that the two atoms
should be treated as different... (for instance because of
different starting magnetizations in and anti-ferromagnetic
configuration)</tt></p>
<p><tt>why would anyone define two atoms of the same species as
different types otherwise ?</tt></p>
<p><tt>stefano</tt><br>
</p>
<div class="moz-cite-prefix">On 22/05/20 18:02, 박민규 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:31C92DB8-A2F1-4B72-94EA-43E395B12F82@ulsan.ac.kr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div class="" style="word-wrap:break-word;
line-break:after-white-space">Dear all,
<div class=""><br class="">
</div>
<div class="">Sorry for the insufficient information.</div>
<div class=""><br class="">
</div>
<div class="">I performed two calculations one is with one type
of Mn and the other is with two type of Mn.</div>
<div class="">Both of them are done without magnetic moments
with relativistic pseudopotentials.</div>
<div class="">With one type of Mn, I get 16 operations. While
with two types of Mn, I get 8 operations.</div>
<div class="">I attach input and output files.</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">
<div class="">
<div dir="auto" class="" style="color:rgb(0,0,0);
letter-spacing:normal; text-align:start; text-indent:0px;
text-transform:none; white-space:normal; word-spacing:0px;
text-decoration:none; word-wrap:break-word;
line-break:after-white-space">
<div dir="auto" class="" style="color:rgb(0,0,0);
letter-spacing:normal; text-align:start;
text-indent:0px; text-transform:none;
white-space:normal; word-spacing:0px;
text-decoration:none; word-wrap:break-word;
line-break:after-white-space">
<div dir="auto" class="" style="color:rgb(0,0,0);
letter-spacing:normal; text-align:start;
text-indent:0px; text-transform:none;
white-space:normal; word-spacing:0px;
text-decoration:none; word-wrap:break-word;
line-break:after-white-space">
<div dir="auto" class="" style="color:rgb(0,0,0);
letter-spacing:normal; text-align:start;
text-indent:0px; text-transform:none;
white-space:normal; word-spacing:0px;
text-decoration:none; word-wrap:break-word;
line-break:after-white-space">
<div dir="auto" class="" style="color:rgb(0,0,0);
letter-spacing:normal; text-align:start;
text-indent:0px; text-transform:none;
white-space:normal; word-spacing:0px;
text-decoration:none; word-wrap:break-word;
line-break:after-white-space">
<div>============================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences,
University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic
of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr"
class="" moz-do-not-send="true">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">============================================</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div style="word-wrap:break-word; line-break:after-white-space">
<div>
</div>
</div>
<div style="word-wrap:break-word; line-break:after-white-space">
<div>
</div>
</div>
<div style="word-wrap:break-word; line-break:after-white-space">
<div>
</div>
</div>
<div class="" style="word-wrap:break-word;
line-break:after-white-space">
<div class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 23 May 2020, at 12:47 AM, Lorenzo
Paulatto <<a href="mailto:paulatz@gmail.com" class=""
moz-do-not-send="true">paulatz@gmail.com</a>>
wrote:</div>
<br class="x_Apple-interchange-newline">
<div class="">
<div class="">
<blockquote type="cite" class="">I think the problem
occurs because QE treats each type of atom (ntyp)
differently even though they are actually same
species.<br class="">
</blockquote>
<br class="">
<br class="">
Hello Minkyu, QE always consider all atoms of the same
species equivalent, unless you tell it explicitly not
to. I think you should provide a reproducible example
if you think there is a real bug. You can do it here,
or on the gitlab bug tracker.<br class="">
<br class="">
regards<br class="">
<br class="">
<br class="">
<br class="">
-- <br class="">
Lorenzo Paulatto - Paris<br class="">
_______________________________________________<br
class="">
developers mailing list<br class="">
<a href="mailto:developers@lists.quantum-espresso.org"
class="" moz-do-not-send="true">developers@lists.quantum-espresso.org</a><br
class="">
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/developers">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><br
class="">
</div>
</div>
</blockquote>
</div>
<br class="">
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
developers mailing list
<a class="moz-txt-link-abbreviated" href="mailto:developers@lists.quantum-espresso.org">developers@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/developers">https://lists.quantum-espresso.org/mailman/listinfo/developers</a>
</pre>
</blockquote>
</body>
</html>