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GGA+U
Date: 2019/05/23 18:45
Name: reza   <e_majidinia@yahoo.com>

Hello to all.
I am working on GaFeO3 with doppant.I have done optimization of cell parameter,internal coordinate, k grid and Ecut and then calculating properties of GaFeO3 with out Hubbard parameter. the size of gap was few. then I inserted Hubbard parameter and calculating the properties. Is it correct or all optimization steps are done wth Hubbard?
Thanks alot.
e
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