[Wien] About the occupation of atoms!!

[Michael Fischer]

Hello,

there is little to add to Hong Jiang's reply. However, you should be 
aware of the fact that a supercell with "defined" positions of the 
atoms is not the same as a real crystal with fractional occupancies, 
where the atoms are statistically distributed over the possible 
positions.
Browse the mailing list for the keyword "fractional occupancy" to find 
some other threads that address similar problems.

Greetings
Michael