Hello!
I am a beginner in DFT calculations. I found partial occupancy difficult to handle in DFT calculation cuz a large amount of computation maybe investigated in finding the most stable (lowest-energy) configuration after removing atom(s) from the superstructure to describe the partial occupancy.
I wonder how is this issue normally solved? Here I attached an example from a work by MIT.
There is some discussion of the issue in this thread: https://www.researchgate.net/post/How_to_deal_with_the_disordered_systems_having_partial_vacancies_in_VASP
More detail may be found here: https://www.researchgate.net/post/How_I_can_add_Occupancies_of_atoms_in_as_here_Bi1-xCaxFe1-xTiO3_for_x02_Qunatum_espresso_input_file#view=59de26f85b4952f12c2d5dd0
Note in particular my own answers therein.
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