[Wannier] about mp_grid and berry_kmesh

Bhargab Kakati bhrgabkakati at iasst.res.in
Tue Jun 18 11:20:57 CEST 2024


Dear experts,

what is the difference between mp_grid and berry_kmesh? In the manual 
the value for berry_kmesh is written as n x n x n. Does this mean we 
have to provide same value such as 125 (125 x 125 x 125) and should not 
adjust this value for tetragonal system (eg. 125 x 125 x 60 or something 
like that)?. The mp_grid can be set as the DFT kmesh as I understand 
(for eg 8 x 8 x 4). So how do these two tags differ from each other?

Regards
Bhargab Kakati


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