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<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>
</p>
<div class="moz-signature">-- <br>
<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>
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