[CPMD-list] multiplicity in a unit cell?

[Samir H. Mushrif]

Hello CPMD users,
                  I am trying to simulate Palladium (II) 
acetylacetonate [Pd(C5O2H7)2] which has following lattice structure:

Pd atom is at the center of the molecule.
Monoclinic symmetry
a=9.9119 A, b=5.2232 A, c=10.3877 A, and beta = 95.807 degrees
P 21/n space group
Z=2
[There is one molecule in the center of the cell and there is molecule 
at every corner with Pd located exactly on the corners]


Single Pd acetylacetonate molecule has MULTIPLICITY=3. When I am 
simulating the unit cell (geometry optimization), do I have to take 
MULTIPLICITY = 6? (I am asking this question since there are 9 Pd atoms 
in the cell, though they are also shared by other unit cells and 
overall each unit cell has effectively 2 Pd atoms.). Also I would like 
to ask if I need to use FREE ENERGY FUNCTIONAL and k-points in the 
simulation.

I have very little knowledge of crystallography so please help me in 
this aspect and bear with me if what I am asking sounds very stupid.

Thanks a lot
Samir
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Samir H. Mushrif
Department of Chemical Engineering
Mcgill University
3610 University Street
Montreal, Quebec H3A2B2
Canada
Ph: (Lab)514-398-5170
    (Off)514-398-4169