[QE-users] Magnetic properties

Lorenzo Paulatto paulatz at gmail.com
Wed Mar 6 12:18:07 CET 2019


 > I am trying to analyze magnetic properties of the materials. I have
 > created input for ferromagnetism and anti-ferromagnetism. But how to
 > create input for ferrimagnetism and Any help will be appreciated.
 >

You set the anti-ferro atoms as different species (e.g. Fe1, Fe2) with 
the same pseudopotential, and set them different starting magnetizations 
(e.g. +1 and -1) and hope it converges to an anti-ferro ground state

 > also please let me know how to
 > calculate individual spin up and spin down magnetic moment.

something is written on output by pw.x, you can use projwfc to have more 
information

kind regards


-- 
Lorenzo Paulatto - Paris


More information about the users mailing list