[Wien] Magnetocrystalline anisotropy

[Lyudmila]

Dear Xavier,

Just to be sure: do you have 80 k-points in the shifted/unshifted kmesh 
= 5 4 4 ?
You have checked the convergence on the Rkmax (6,7), did you check it on 
the number of k-points?

I see in the FM calculation also a slightly non-symmetric curve, isn't 
it? Maybe the two calculations have the same problem after all?

Best wishes
Lyudmila Dobysheva

>> On 09/01/18 09:44, Xavier Rocquefelte wrote:
>>> These calculations have been done using...kmesh = 5 4 4 and in P1 
symmetry.
09.01.2018 16:50, Xavier Rocquefelte wrote:
> ...it seems that the problem only appear in the case of AFM order 
> calculation. I never had curious MAE for FM calculations.
>>> However, as shown in the document the MAE of AFM1 order is not 
>>> symmetric, which is not expected. In contrast the MAE for FM order is 
>>> symmetric.