Dear All
The problem is solved and was related to one stupid human mistake.
It was necessary to generate a kmesh without adding inversion
(time-inversion symmetry).
Indeed, as mentionned in the userguide when using kgen program:
# *"add inversion" ?* This is asked only when inversion is NOT present.
* Say *"YES"* in all cases except when you do *spin-polarized
(magnetic) calculations WITH spin-orbit coupling * (this breaks
time-inversion symmetry and thus one MUST NOT add inversion symmetry
(eigenvalues at +k and -k may be different).
If you properly generate the kmesh for the spin-orbit calculations by
doing : x kgen -fbz, then you obtain a symmetric magnetic anisotrop. In
conclusion the asymmetry I obtained was due to an improper definition of
the kmesh (adding artificially time-inversion).
I want to thank all the participants who answered to my question. It was
essential to identify such a mistake which has a huge impact on the
results.
Best wishes
Xavier
Le 10/01/2018 à 10:47, Xavier Rocquefelte a écrit :
Dear Lyudmila
The fact we have a small angle with axes is expected (also observed
experimentally). It is related to the monoclinic symmetry of the
system which permits it. However, you gave me an idea that I will test
now and comment soon ;)
Cheers
Xavier
Le 10/01/2018 à 10:40, Lyudmila a écrit :
10.01.2018 13:36, Lyudmila wrote:
I see in the FM calculation also a slightly non-symmetric curve,
isn't it?
I meant the small angle with axes.
Best wishes
Lyudmila Dobysheva
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