[Pw_forum] Magnetization Density Calculation

[Steve Novakov]

Hello Paolo,

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.

Is it the case that it relies on the plotting mesh specified in the 
&PLOT section? I may not have done this correctly.

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?

Thanks,

*Steve Novakov*
BASc Engineering Physics
Candidate - PhD Physics
Ferroelectronics Laboratory <http://www.ferroelectronicslab.com>
University of Michigan - Ann Arbor
On 2/2/2018 8:24 AM, Paolo Giannozzi wrote:
> plot_num=13 is what you need. Are you sure you have a nonzero 
> magnetization?
>
> Paolo
>
> On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov <steveeee at umich.edu 
> <mailto: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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