How to initial learner decided that which U-J value good for the system??

26 June 2024 1 6K Report

How do we identify which U-J value is good for our system in medea VASP? I have read several paper on NiFeOOH but people are using different different U-J values?

Rémi Pasquier

There are self-consistent approaches to compute the U-J value (e.g. linear response method, cRPA-DMFT, etc...), but you can also try a fitting procedure by comparing your results for several values of U-J to the existing litterature on your system.

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