Hi Gerhard,
I know that due to SO, the electronic structure calculated for 100, 010
and 001 magnetization directions are different.
The problem I have is following:
I have three calculated electronic structures of bcc Fe, with
magnetizations along 001, 010 and 100.
Then, for any cubic
There was a recent discussion on magnetic anisotropy, With a remark by Peter,
Did you use a Gamma centered k mesh (and enough k points)
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known
I suppose that this does not have to do (much) with centering the mesh.
My guess based on other QMO calculations is that some contributions to
mat. els. of e.g. vx*vx from different parts of the BZ don't cancel
(numerically) even if they actually should.
It is instructive to repeat the
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