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<p>Hello Paolo, <br>
</p>
<p>I specify nbnd in the scf calculation and after convergence it
shows the (large and nonzero) moments on each atom on the cell.
The moments are oriented as I would expect. <br>
</p>
<p>Is it the case that it relies on the plotting mesh specified in
the &PLOT section? I may not have done this correctly. <br>
</p>
<p>So, I should stick with plotnum=13, specify the direction as
stated, and then configure &PLOT to give me the values on the
desired grid in the unit cell?</p>
<p>Thanks, <br>
</p>
<div class="moz-signature"><b>Steve Novakov</b><br>
BASc Engineering Physics<br>
Candidate - PhD Physics<br>
<a href="http://www.ferroelectronicslab.com">Ferroelectronics
Laboratory</a><br>
University of Michigan - Ann Arbor</div>
<div class="moz-cite-prefix">On 2/2/2018 8:24 AM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCu4_XALZVBTO8c1rXFbW8dEDh-idQPXPWR5N9=7e_ND7A@mail.gmail.com">
<div dir="ltr">
<div>plot_num=13 is what you need. Are you sure you have a
nonzero magnetization?<br>
<br>
</div>
Paolo<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Feb 1, 2018 at 5:06 PM, Steve
Novakov <span dir="ltr"><<a
href="mailto:steveeee@umich.edu" target="_blank"
moz-do-not-send="true">steveeee@umich.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Hello, <br>
</p>
<p>I have replicated some band structure (and other)
calculations for a noncollinear antiferromagnet that I
previously completed with VASP. I am interested in
figuring out how to plot the magnetization density in
the unit cell using QE. With VASP, the CHGCAR file
contains data in the format</p>
<p>...<br>
</p>
<p>rho+ rho- mx my mz<br>
</p>
<p>...</p>
<p>so it is fairly simple to do. However, I am unable to
reproduce this in QE. From my reading of the pp.x inputs
page, I see that there is, for the "plot_num"<br>
variable, two seemingly relevant options:</p>
<p><br>
</p>
<p> plot_num=7 : where I then have to specify the
spin_component for charge, mx, my, mz. I am unsure what
to pass here for "kpoint(i)" and "kband(i)". I just want
the total magnetization density in the unit cell, so
presumably this is the sum of the band magnetization
density weighted by occupancy? (I am not sure about
this)</p>
<p><br>
</p>
<p><br>
</p>
<p> plot_num=13: when I pass spin_component=1 (or 2, or
3) I get a large text file full of zeroes. <br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>I notice in the output directory, there are three files
called "magnetization.x.dat" (and y, and z). Does this
already contain the relevant info? What are these files?
They seem to be in binary and I have tried importing
them using various encodings but it is all gibberish
thus far. <br>
</p>
<p><br>
</p>
<p>I would greatly appreciate any guidance in this matter.
Thank you. <br>
<span class="HOEnZb"><font color="#888888"> </font></span></p>
<span class="HOEnZb"><font color="#888888">
<div class="m_-1663833509343730997moz-signature">-- <br>
<b>Steve Novakov</b><br>
BASc Engineering Physics<br>
Candidate - PhD Physics<br>
<a href="http://www.ferroelectronicslab.com"
target="_blank" moz-do-not-send="true">Ferroelectronics
Laboratory</a><br>
University of Michigan - Ann Arbor</div>
</font></span></div>
<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
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<br>
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