Hi,

In order to investigate nanocrystals growth, I need to assess along which plane the crystals are most likely to be cleaved from an energetic viewpoint, e.g. (001) or (100), i.e. what is the most favorable crystal orientation, at the DFT level.

I'd like to know whether there's an option to carry out this kind of calculation using the Dmol3 module (I'd rather not to use the Morphology module).

Thanks,

Dvir