Hi, I want to check the electronic structure of a few materials and think that DFT+U+V would be a good choice for doing so. I watched the QE summer school videos uploaded by Materials Cloud to see how to do this in QE. In particular, I am interested in sp2 hybridized 2D materials and thought that I should use something like what Prof. Matteo Cococcioni presents for sp3 hybridized silicon (https://youtu.be/64JKOF5lh2U?list=PL19kfLn4sO_-ox_Oylwi4IEb5qUp0dXfJ&t=2919). The problem is that hp.x does not work with the background s-orbitals. How do I determine what the U and V values should be without using hp.x?
Thank you. Chad Junkermeier, PhD Instructor, Dept. of Physics and Astronomy University of Hawai'i at Mānoa
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