[Pw_forum] Magnetization Density Calculation

Steve Novakov steveeee at umich.edu
Thu Feb 1 17:06:22 CET 2018


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


rho+ rho- mx my mz


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"
variable, two seemingly relevant options:

   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)

   plot_num=13: when I pass spin_component=1 (or 2, or 3) I get a large 
text file full of zeroes.

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.

I would greatly appreciate any guidance in this matter. Thank you.

*Steve Novakov*
BASc Engineering Physics
Candidate - PhD Physics
Ferroelectronics Laboratory <http://www.ferroelectronicslab.com>
University of Michigan - Ann Arbor
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