[Pw_forum] fixed magnetization to check stoner criterion

[Rene Wirnata]

Hi @ all!

Unfortunately I couldn't find anything on this topic with google, so I
have to ask here:

Currently, I try to test the stoner criterion for the Al5Fe2 system and
therefore I set
*/"constrained_magnetization = 'total', fixed_magnetization(3) = i,
lambda = 1.d0"/*
where i = {0.0 .. 2.2}. This setup will first of all tell me in the
output file that I have to
set *nspin = 4*, setting it to sth. else won't work, I already tested.
Now the problem is
none of these calculations will converge doing max. 100 iterations. Even
if I set
*lambda =**0.1*, there's no big change as you can see in the output files.

Further, the documentation tells me:
a) for LDA potentials use *tot_magnetization*, --> mine is GGA, so stay
with *contrained_mag**...*
b) if I used *tot_magnetization* then I shouldn't use
*starting_magnetization*, so maybe this
could help? But to what number should I set it, because for every atom
in my cell it will
become different during the iterations.

Unfortunately, no one in my institut ever did such calculations before
and I am
myself still a total beginner with pwscf, so pls excuse if the question
is stupid :).

Thanks a lot in advance!

Best regards from Germany,

Rene Wirnata


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