Dear QE Community, Hello. I am interested to know how can one find the best Hubbard occupations (or the best in a given model subspace ) in DFT+U on the fly? The question arises from the fact that in an AIMD run which the system stays on BO-PES, within a DFT+U an update to occupation matrices is needed at each time-step. Any comments is highly appreciated.
Best regards, and BEST WISHES in this NEW YEAR Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 ------------------------------------
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