thanks for every things i would like to use PBE0 on-site hybrid can you
explain it to me please step by step and i will be gratful
Le vendredi 22 novembre 2019 à 14:50:45 UTC+1, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> a écrit :
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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