[Wien] Beween non spin polarized and spin polarized calculations

[Xavier Rocquefelte]

I am working on similar compounds but not with Mn.

I would recommend to use PBE+U or PBE0 on-site hybrid.

In the first case (PBE+U) you must define an appropriate value for Ueff 
of Mn-3d states.

In the second case, use alpha = 0.25 for only M-3d states.

It should be a not to bad approximation. However, it can be tricky 
because of the metallic nature of the system.

Thus, the best would be to have experimental data to compare.

Regards

Xavier


Le 22/11/2019 à 11:52, djamel slamnia a écrit :
> the chemical composition are Cu2MnZrSe4    Cu2MnZrS4
>

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