[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