Dear all,
I wonder why the calculated total magnetization goes to its saturation value even when I enter a small amount of spinat. I am working on Fe containing magnetic system and its Ms=2UB/Fe, when I enter spinat =(0 0 0.4) it gives me total Magnetization = 2.008. Is it reasonable? Can someone help me to fix the given spinat value so that abinit does not take it as saturation moment?
Thanks,
Rajesh
Hello ,
Spinat is only an initialization vector, to push the magnetization in the right direction. It is used as the weight of up - down gaussians of spin density on each atom. After step 1 it is ignored. Several things can happen, depending if your energy landscape is complex (strong sensitivity to the initial spinat and you may not be able to easily get into the PES minimum you expect or want) or not (as in your case it always falls into the same minimum).
What you probably want is a constraint on the magnetization, to force it to a certain spin state. See the documentation on
And eventually the older implementation with
In general read the tutorial on magnetic moments to understand the options and confirm what you need.
M.
Hi M,
it did work using magcon constraint. Thanks!
R