Defining Number of Molecules in the Asymmetric Unit for Organic Molecule Crystal Structure Prediction

[Ankur Gupta]

Hello everyone,

I am trying to set up a workflow to predict the crystal structure of organic molecules. From the literature search, it seems like one could reduce the complexity of the problem by constraining certain parameters for the crystal structure search; for example, one could constrain the search by defining the parameter Z', which stands for the number of molecules in the asymmetric unit. For organic molecules, usually Z'<=1. I would like to set Z'=1; however, I couldn't find any option in USPEX to select Z'. 

I am aware of the option %numSpecies; however, that option probably defines the number of molecules in a unit cell (and not in the asymmetric unit). Please correct me if I am thinking incorrectly about the %numSpecies option. 

I would highly appreciate any help on this topic. I would be highly grateful if you could suggest anything else for predicting crystal structures of organic molecules.    

Best,

Ankur