[Wien] Magnetocrystalline anisotropy

[Xavier Rocquefelte]

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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