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