[Pw_forum] Magnetization Density Calculation

Paolo Giannozzi p.giannozzi at gmail.com
Fri Feb 2 14:24:04 CET 2018

plot_num=13 is what you need. Are you sure you have a nonzero magnetization?


On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov <steveeee at umich.edu> wrote:

> Hello,
> 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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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