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I want to implement Ueff​=U−J in a Quantum ESPRESSO input file, but I don't know how to do that.

I found the following on the internet:

lda_plus_u = .TRUE.

lda_plus_u_kind = 1
Hubbard_u(i) = U
Hubbard_J(k, i) = J_{ki}

I will replace U by a value that I'll extract from the literature, but I don't know what I should replace k and J with, or what their meaning is.

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  • $\begingroup$ $J$ is the Hund coupling constant, which also may be found in the literature. See this article for more information: arxiv.org/abs/2201.04213 $\endgroup$
    – Sha
    Mar 1, 2023 at 8:07
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    $\begingroup$ I gave my +1 long ago, but I wonder if there's any update you can give us after all these months? Also, are you still actively in need of an answer to this question? Was the comment by @Sha helpful? $\endgroup$ Oct 12, 2023 at 15:28

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