[DFTB-Plus-User] DFTB+U

toufik esssakhri tousak at hotmail.fr
Wed Mar 10 10:15:39 CET 2021


Dear all,

For DFTB+U calculations, is it possible to make an energy optimization and to fit the the band gap to the experimental value for the choice of the suitable UJ constant?

Thank you
Toufik
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