Dear WIEN2k experts and users,
I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to
calculate the effective U following the note ??Calculating the effective U in
APW methods. NiO?? by Georg K.H. Madsen and Pavel Novak. I have two problems
about this topic.
One is about generating a supercell. I generated the NiO.struct as the
following: first get the NiO.cif from the external database, then by cif2struct
to generate NiO.struct. During the supercell procedure, I set the numbers of
xyz direction are all 2, but I am not sure how to set the optional shift (I
think in this case I should set the optional shift are all 0?).
The other problem is if a supercell is required when we calculate the effective
U. I am considering the material of Fe3Al, in which exist 12 Fe atoms. In this
case, do I have to generate a supercell of Fe3Al to calculate the effective U
of Fe? Or could I set one of Fe atoms as an impurity.
Thank you for your reply in advance.
Best regards,
Yu
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