[QE-users] Magnetization change in NEB and MD simulations

[Shehab Shousha]

Dear QE users,

I am studying diffusion in hematite Fe2O3 using neb.x and performing md
calculations using pw.x.

I realized that in neb.x : the initial and final images must be assigned
the same "starting_magnetization" and/or "tot_magnetization". That makes it
difficult to calculate migration barriers in which an atom changes its spin
from up to down or down to up. Has anyone encountered this problem? Can I
force the initial image to have magnetization opposite to that of the final
image?

Also in pw.x, can an atom flip its spin from up to down in md simulations?

thanks,
Shehab Shousha
Research Assistant
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