[Wannier] getting homo lumo for individual molecules

[abhishek khetan]

hello everyone,

I am new to the workings of wannier functions. I have a box full of
molecules and i simulate it using vasp. i want to know if its possible from
the wannier functions approach to know which bands belong to which molecule
and is it possible to get the band structure and homo-lumo levels of
individual molecules from this set ? There are many electrons in the system
but how do I know which bands to exclude and which to keep to get the
wannier functions pertaining to a certain molecule or atom. Any tutorial or
guiding example would be of great help.

thanks in advance

-- 
MfG,
abhishek
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