Hi
I am studying Ga2S3 (Ga 1/3 ,2/3,0 occ 0,675) (S 1/3 ,2/3 0.376 occ 1,0) .I use CASTEP ( Ultrasoft GGA PBE )
my question is the occupancy has an influence on the contribution of the atom because I compared the final enegry with that of GaS with normal occupancy (Ga 1/3 ,2/3,0 occ1,0) (S 1/3 ,2/3 0.376 occ 1,0)
the result have been the same