[Wien] P, F or B supercell?

[katrusiat]

Dear all,

I want to calculate the on-site Coulomb interaction parameter U of the Hubbard model using a "supercell" procedure, which was nicely explained in the "Notes" by Madsen and Novak. The example of NiO was easy to follow. 
Now, trying to repeat the calculations for Cs2CuCl4 (28 non-equiv., 6 equiv. atoms in u. c., orthorhombic, space group: 62 Pnma), I got confused about which type of a supercell to choose for this structure: P, F or B? And why for NiO the F-supercell was the right one? (I tried P, and the scf didn't even converged)
Could anybody explain the purpose of different types of a supercell?
Thanks,
Kateryna Foyevtsova




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