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 <steve...@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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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